NP-MRD: Showing NP-Card for 1,1,3-tris(3-indolyl)butane (NP0004997)

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Record Information

Version

2.0

Created at

2020-12-09 02:22:16 UTC

Updated at

2021-07-15 16:50:45 UTC

NP-MRD ID

NP0004997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Provided By

NPAtlas

Description

3-[4,4-Bis(1H-indol-3-yl)butan-2-yl]-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. 1,1,3-tris(3-indolyl)butane is found in Vibrio. 1,1,3-tris(3-indolyl)butane was first documented in 2003 (PMID: 14640534). Based on a literature review very few articles have been published on 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118153D          

 56 61  0  0  0  0            999 V2000
    1.8273   -0.6408   -2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.8046   -1.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0913   -0.0523   -1.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8426    0.1741    0.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4962   -0.9354    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -1.1791    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -2.2600    2.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -2.8018    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -3.9429    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -4.2971   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 13  5  1  0  0  0  0
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M  END

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118153D          

 56 61  0  0  0  0            999 V2000
    1.8273   -0.6408   -2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5713    0.1551   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.8215   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.0104   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.3702   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.6993    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.5583    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.6652    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -4.5507    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -5.1898   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9067    2.6702   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    5.1076   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    6.2847    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    5.0183    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    2.7239    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    1.9778    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    2.2941    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    0.7050    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.4313    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -3.1247    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -2.5959   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13  5  1  0  0  0  0
 22 14  1  0  0  0  0
 31 23  1  0  0  0  0
 13  8  1  0  0  0  0
 22 17  1  0  0  0  0
 31 26  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  1  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  1  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004997

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H25N3/c1-18(23-15-29-26-11-5-2-8-19(23)26)14-22(24-16-30-27-12-6-3-9-20(24)27)25-17-31-28-13-7-4-10-21(25)28/h2-13,15-18,22,29-31H,14H2,1H3/t18-/m1/s1

> <INCHI_KEY>
VZRNUXXRMJEXEA-UHFFFAOYSA-N

> <FORMULA>
C28H25N3

> <MOLECULAR_WEIGHT>
403.529

> <EXACT_MASS>
403.204847817

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.21412436235737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R)-1,3-bis(1H-indol-3-yl)butyl]-1H-indole

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
6.958305317333334

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.862982613880625

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.306746505616044

> <JCHEM_POLAR_SURFACE_AREA>
47.37

> <JCHEM_REFRACTIVITY>
127.44890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R)-1,3-bis(1H-indol-3-yl)butyl]-1H-indole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
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    2.4482   -0.0398   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    1.2323    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    1.4242    0.8124 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    0.3037    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -0.0070    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -1.2430    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -2.1694    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -1.8446   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.6203    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -0.4038   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2738   -1.7419   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    0.4068   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    2.6702   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    5.1076   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    6.2847    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    5.0183    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    2.7239    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    1.9778    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    2.2941    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    0.7050    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.4313    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -3.1247    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -2.5959   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 13  5  1  0
 22 14  1  0
 31 23  1  0
 13  8  1  0
 22 17  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  4 38  1  1
  6 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
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 18 47  1  0
 19 48  1  0
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 21 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  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       1.827  -0.641  -2.531  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.362  -0.805  -1.026  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.091  -0.052  -1.080  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.843   0.174   0.015  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.496  -0.935   0.675  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.520  -1.179   2.059  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.204  -2.260   2.350  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.672  -2.802   1.235  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.446  -3.943   0.983  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.808  -4.297  -0.303  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.377  -3.486  -1.325  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.605  -2.353  -1.094  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.247  -2.001   0.189  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.773   1.261  -0.492  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.609   1.201  -1.581  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.223   2.410  -1.755  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.806   3.258  -0.799  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.089   4.582  -0.502  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.518   5.242   0.551  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.620   4.540   1.339  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.240   1.055  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.904   2.545  -0.011  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.448  -0.040  -0.320  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.484   1.232   0.171  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.680   1.424   0.812  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.418   0.304   0.740  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.692  -0.007   1.156  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.284  -1.243   0.904  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.535  -2.169   0.205  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.261  -1.845  -0.205  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.672  -0.620   0.044  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.970  -0.404  -3.167  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.189  -1.641  -2.859  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.571   0.155  -2.586  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.371  -1.821  -0.719  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.417   1.010  -1.410  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.428  -0.370  -2.041  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.222   0.699   0.817  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.036  -0.558   2.796  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.375  -2.665   3.298  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.763  -4.551   1.805  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.420  -5.190  -0.496  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.625  -3.694  -2.362  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.274  -1.742  -1.908  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.829   0.407  -2.263  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.907   2.670  -2.496  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.785   5.108  -1.130  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.744   6.285   0.788  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.153   5.018   2.178  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.633   2.724   1.688  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.716   1.978   0.100  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.002   2.294   1.291  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.290   0.705   1.701  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.299  -1.431   1.254  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.000  -3.125   0.004  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.709  -2.596  -0.753  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   23   35                                             
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   14   38                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12    5    8                                                  
CONECT   14    4   15   22                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15   17   46                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   47                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21   49                                                  
CONECT   21   20   22   50                                                  
CONECT   22   21   14   17                                                  
CONECT   23    2   24   31                                                  
CONECT   24   23   25   51                                                  
CONECT   25   24   26   52                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   53                                                  
CONECT   28   27   29   54                                                  
CONECT   29   28   30   55                                                  
CONECT   30   29   31   56                                                  
CONECT   31   30   23   26                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

RDKit          3D

56 61  0  0  0  0  0  0  0  0999 V2000
    1.8273   -0.6408   -2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.8046   -1.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0913   -0.0523   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4962   -0.9354    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -1.1791    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4482   -0.0398   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    1.2323    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    1.4242    0.8124 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    0.3037    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -0.0070    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -1.2430    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -2.1694    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -1.8446   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.6203    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -0.4038   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -1.6413   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    0.1551   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.8215   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.0104   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.3702   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.6993    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.5583    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.6652    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -4.5507    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -5.1898   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -3.6940   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -1.7419   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    0.4068   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    2.6702   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    5.1076   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    6.2847    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    5.0183    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    2.7239    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    1.9778    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    2.2941    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    0.7050    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.4313    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -3.1247    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -2.5959   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
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  9 10  1  0
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  4 14  1  0
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  2 23  1  0
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 13  5  1  0
 22 14  1  0
 31 23  1  0
 13  8  1  0
 22 17  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  4 38  1  1
  6 39  1  0
  7 40  1  0
  9 41  1  0
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 28 54  1  0
 29 55  1  0
 30 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
113-Tris(3-indolyl)butane	ChEMBL

Chemical Formula

C₂₈H₂₅N₃

Average Mass

403.5290 Da

Monoisotopic Mass

403.20485 Da

IUPAC Name

3-[(3R)-1,3-bis(1H-indol-3-yl)butyl]-1H-indole

Traditional Name

3-[(3R)-1,3-bis(1H-indol-3-yl)butyl]-1H-indole

CAS Registry Number

Not Available

SMILES

CC(CC(C1=CNC2=CC=CC=C12)C1=CNC2=CC=CC=C12)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C28H25N3/c1-18(23-15-29-26-11-5-2-8-19(23)26)14-22(24-16-30-27-12-6-3-9-20(24)27)25-17-31-28-13-7-4-10-21(25)28/h2-13,15-18,22,29-31H,14H2,1H3

InChI Key

VZRNUXXRMJEXEA-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	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
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	6.78	ALOGPS
logP	6.96	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	16.31	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	5	ChemAxon
Refractivity	127.45 m³·mol⁻¹	ChemAxon
Polarizability	47.21 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

NPA002272

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9948737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11774054

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 1,1,3-tris(3-indolyl)butane (NP0004997)

MOL for NP0004997 (1,1,3-tris(3-indolyl)butane)

3D MOL for NP0004997 (1,1,3-tris(3-indolyl)butane)

3D SDF for NP0004997 (1,1,3-tris(3-indolyl)butane)

3D-SDF for NP0004997 (1,1,3-tris(3-indolyl)butane)

PDB for NP0004997 (1,1,3-tris(3-indolyl)butane)

3D PDB for NP0004997 (1,1,3-tris(3-indolyl)butane)

SMILES for NP0004997 (1,1,3-tris(3-indolyl)butane)

INCHI for NP0004997 (1,1,3-tris(3-indolyl)butane)

Structure for NP0004997 (1,1,3-tris(3-indolyl)butane)

3D Structure for NP0004997 (1,1,3-tris(3-indolyl)butane)