NP-MRD: Showing NP-Card for 1,1,1-tris(3-indolyl)methane (NP0004996)

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Record Information

Version

2.0

Created at

2020-12-09 02:22:14 UTC

Updated at

2021-07-15 16:50:45 UTC

NP-MRD ID

NP0004996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1,1-tris(3-indolyl)methane

Provided By

NPAtlas

Description

3-[Bis(1H-indol-3-yl)methyl]-1H-indole belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 1,1,1-tris(3-indolyl)methane is found in Vibrio parahaemolyticus. 1,1,1-tris(3-indolyl)methane was first documented in 2003 (PMID: 14640534). Based on a literature review very few articles have been published on 3-[bis(1H-indol-3-yl)methyl]-1H-indole.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118153D          

 47 52  0  0  0  0            999 V2000
    3.7070   -2.8909   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.9737   -2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.2328   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.4317   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.8057    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.2350    0.2108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4473   -0.1842    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.3788    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -0.3042    1.8551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -1.2729    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -2.2229    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -3.1131   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -3.0655   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -2.1048   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.2118    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.5687    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.8950    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    3.1997    2.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    3.7634    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    5.0612    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    5.2721   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    4.2510   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    2.9818   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    2.7492   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.3761    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.2937    1.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.3279    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -3.0708   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -3.4830   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.8430   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -0.5047   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.2628   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.2005    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2734   -2.2882    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8080   -3.7488   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1647    3.7369    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    5.8080    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    6.2648   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    4.5084   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    2.1882   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.1327    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -2.8841    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -3.7897    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END

     RDKit          3D

 47 52  0  0  0  0  0  0  0  0999 V2000
    3.7070   -2.8909   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.9737   -2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.2328   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.4317   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1384    0.3788    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0414   -2.1048   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.2118    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.5687    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.8950    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    3.1997    2.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    3.7634    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    5.0612    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    5.2721   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    4.2510   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    2.9818   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    2.7492   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.3761    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.2937    1.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.3279    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -3.0708   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -3.4830   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.8430   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -0.5047   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.2628   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.2005    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -0.0870    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -2.2882    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936   -3.8686   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -3.7488   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -2.0635   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    1.2504    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    3.7369    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    5.8080    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    6.2648   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4718   -2.8841    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -3.7897    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 28 47  1  0
M  END


  Mrv1652306242118153D          

 47 52  0  0  0  0            999 V2000
    3.7070   -2.8909   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.9737   -2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.2328   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1115    0.2350    0.2108 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5863    1.8950    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7949    3.7634    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 28  1  1  0  0  0  0
 27  4  1  0  0  0  0
 15  7  1  0  0  0  0
 24 16  1  0  0  0  0
 15 10  1  0  0  0  0
 24 19  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])(C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H19N3/c1-4-10-22-16(7-1)19(13-26-22)25(20-14-27-23-11-5-2-8-17(20)23)21-15-28-24-12-6-3-9-18(21)24/h1-15,25-28H

> <INCHI_KEY>
AXZRNKFNIAOZEK-UHFFFAOYSA-N

> <FORMULA>
C25H19N3

> <MOLECULAR_WEIGHT>
361.448

> <EXACT_MASS>
361.157897624

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.220785257941984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[bis(1H-indol-3-yl)methyl]-1H-indole

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
5.782148891

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.35232303307558

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.814982360255485

> <JCHEM_POLAR_SURFACE_AREA>
47.37

> <JCHEM_REFRACTIVITY>
113.69830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[bis(1H-indol-3-yl)methyl]-1H-indole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 52  0  0  0  0  0  0  0  0999 V2000
    3.7070   -2.8909   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.9737   -2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.2328   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.4317   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.8057    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.2350    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.1842    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.3788    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -0.3042    1.8551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -1.2729    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -2.2229    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -3.1131   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -3.0655   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -2.1048   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.2118    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.5687    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.8950    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    3.1997    2.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    3.7634    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    5.0612    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    5.2721   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    4.2510   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    2.9818   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    2.7492   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.3761    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.2937    1.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.3279    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -3.0708   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -3.4830   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.8430   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -0.5047   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.2628   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.2005    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -0.0870    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -2.2882    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936   -3.8686   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -3.7488   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -2.0635   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    1.2504    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    3.7369    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    5.8080    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    6.2648   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    4.5084   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    2.1882   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.1327    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -2.8841    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -3.7897    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28  1  1  0
 27  4  1  0
 15  7  1  0
 24 16  1  0
 15 10  1  0
 24 19  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.707  -2.891  -1.504  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.960  -1.974  -2.231  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.986  -1.233  -1.596  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.788  -1.432  -0.249  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.874  -0.806   0.592  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.112   0.235   0.211  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.447  -0.184   0.705  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.138   0.379   1.748  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.293  -0.304   1.855  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.405  -1.273   0.956  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.358  -2.223   0.653  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.165  -3.113  -0.380  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.990  -3.066  -1.141  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.041  -2.105  -0.824  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.227  -1.212   0.206  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.278   1.569   0.722  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.586   1.895   2.024  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.887   3.200   2.054  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.795   3.763   0.837  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.001   5.061   0.354  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.805   5.272  -0.994  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.420   4.251  -1.849  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.224   2.982  -1.346  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.412   2.749  -0.013  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.097  -1.376   1.838  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.086  -2.294   1.770  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.506  -2.328   0.501  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.488  -3.071  -0.155  0.00  0.00           C+0
HETATM   29  H   UNK     0       4.482  -3.483  -2.002  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.141  -1.843  -3.284  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.391  -0.505  -2.164  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.135   0.263  -0.919  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.829   1.200   2.364  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.016  -0.087   2.572  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.273  -2.288   1.218  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.894  -3.869  -0.641  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.808  -3.749  -1.957  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.133  -2.063  -1.408  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.600   1.250   2.909  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.165   3.737   2.920  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.298   5.808   1.062  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.959   6.265  -1.385  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.289   4.508  -2.892  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.075   2.188  -2.007  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.562  -1.133   2.750  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.472  -2.884   2.552  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.079  -3.790   0.395  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   16   32                                             
CONECT    7    6    8   15                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14    7   10                                                  
CONECT   16    6   17   24                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19   40                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22   42                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24   44                                                  
CONECT   24   23   16   19                                                  
CONECT   25    5   26   45                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28    4                                                  
CONECT   28   27    1   47                                                  
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   28                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

RDKit          3D

47 52  0  0  0  0  0  0  0  0999 V2000
    3.7070   -2.8909   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.9737   -2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.2328   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.4317   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.8057    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.2350    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.1842    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.3788    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -0.3042    1.8551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -1.2729    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -2.2229    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -3.1131   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -3.0655   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -2.1048   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.2118    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.5687    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.8950    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    3.1997    2.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    3.7634    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    5.0612    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    5.2721   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    4.2510   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    2.9818   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    2.7492   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.3761    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.2937    1.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.3279    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -3.0708   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -3.4830   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.8430   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -0.5047   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.2628   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.2005    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -0.0870    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -2.2882    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936   -3.8686   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -3.7488   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -2.0635   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    1.2504    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    3.7369    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    5.8080    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    6.2648   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    4.5084   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    2.1882   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.1327    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -2.8841    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -3.7897    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28  1  1  0
 27  4  1  0
 15  7  1  0
 24 16  1  0
 15 10  1  0
 24 19  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
111-Tris(3-indolyl)methane	ChEMBL

Chemical Formula

C₂₅H₁₉N₃

Average Mass

361.4480 Da

Monoisotopic Mass

361.15790 Da

IUPAC Name

3-[bis(1H-indol-3-yl)methyl]-1H-indole

Traditional Name

3-[bis(1H-indol-3-yl)methyl]-1H-indole

CAS Registry Number

Not Available

SMILES

N1C=C(C(C2=CNC3=CC=CC=C23)C2=CNC3=CC=CC=C23)C2=CC=CC=C12

InChI Identifier

InChI=1S/C25H19N3/c1-4-10-22-16(7-1)19(13-26-22)25(20-14-27-23-11-5-2-8-17(20)23)21-15-28-24-12-6-3-9-18(21)24/h1-15,25-28H

InChI Key

AXZRNKFNIAOZEK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vibrio parahaemolyticus	NPAtlas	14640534

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.92	ALOGPS
logP	5.78	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	15.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	47.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.7 m³·mol⁻¹	ChemAxon
Polarizability	41.22 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014270

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

222919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Veluri R, Oka I, Wagner-Dobler I, Laatsch H: New indole alkaloids from the North Sea bacterium Vibrio parahaemolyticus Bio249. J Nat Prod. 2003 Nov;66(11):1520-3. doi: 10.1021/np030288g. [PubMed:14640534 ]

Showing NP-Card for 1,1,1-tris(3-indolyl)methane (NP0004996)

MOL for NP0004996 (1,1,1-tris(3-indolyl)methane)

3D MOL for NP0004996 (1,1,1-tris(3-indolyl)methane)

3D SDF for NP0004996 (1,1,1-tris(3-indolyl)methane)

3D-SDF for NP0004996 (1,1,1-tris(3-indolyl)methane)

PDB for NP0004996 (1,1,1-tris(3-indolyl)methane)

3D PDB for NP0004996 (1,1,1-tris(3-indolyl)methane)

SMILES for NP0004996 (1,1,1-tris(3-indolyl)methane)

INCHI for NP0004996 (1,1,1-tris(3-indolyl)methane)

Structure for NP0004996 (1,1,1-tris(3-indolyl)methane)

3D Structure for NP0004996 (1,1,1-tris(3-indolyl)methane)