NP-MRD: Showing NP-Card for dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine (NP0241244)

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Record Information

Version

2.0

Created at

2022-09-07 01:16:23 UTC

Updated at

2022-09-07 01:16:23 UTC

NP-MRD ID

NP0241244

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine

Description

AC1NQNN7 belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine is found in Arundina graminifolia and Arundo donax. AC1NQNN7 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501562D          

 28 32  0  0  0  0            999 V2000
    2.8492    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011    0.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    2.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6857    2.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6857    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    0.2651    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 21 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.0466   -2.7957   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -1.8868   -1.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -2.4766   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.6173   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -0.6677    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    0.7243    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    1.5606    1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    2.7387    2.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.7118    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    3.5800    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    3.2339    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    2.0048   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    1.5855   -0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    0.9448   -0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2010    1.7050    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    2.0835   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    1.0755   -1.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608    0.0569   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.6072   -1.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2507   -0.8209   -1.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -1.3887   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -2.7011   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.9982    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -2.0098    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.6915    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -0.3810    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.1033    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    1.4687    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -2.9372   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -3.7949   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -2.4825   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -2.9855    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -3.1942   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -1.6651   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.0442   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.1341   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -1.2705    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -1.1165    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.2448    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.5735    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    4.5606    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    3.9571    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669    2.5537    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430    1.0555    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168    3.0940   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    2.0729    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -0.7324   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    0.5688   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -0.4130   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    1.1378   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -1.3806   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -3.5116   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -4.0258    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -2.1788    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    0.1011    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    0.1097   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  2  0
 28  6  1  0
 28  9  1  0
 19 14  1  0
 26 21  1  0
 26 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  6
 20 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
M  END


  Mrv1533004201501562D          

 28 32  0  0  0  0            999 V2000
    2.8492    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011    0.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    2.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6857    2.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6857    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    0.2651    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 21 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCC1=CNC2=CC=C(OC34CCN(C)C3NC3=CC=CC=C43)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4O/c1-26(2)12-10-16-15-24-20-9-8-17(14-18(16)20)28-23-11-13-27(3)22(23)25-21-7-5-4-6-19(21)23/h4-9,14-15,22,24-25H,10-13H2,1-3H3

> <INCHI_KEY>
GAIINJYDKIFVHG-UHFFFAOYSA-N

> <FORMULA>
C23H28N4O

> <MOLECULAR_WEIGHT>
376.504

> <EXACT_MASS>
376.226311538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.00176647756974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[5-({1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}oxy)-1H-indol-3-yl]ethyl})amine

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.3866139886666664

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.407975972535947

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.628556032829078

> <JCHEM_PKA_STRONGEST_BASIC>
9.581390673641637

> <JCHEM_POLAR_SURFACE_AREA>
43.53

> <JCHEM_REFRACTIVITY>
114.9557

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl({2-[5-({1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}oxy)-1H-indol-3-yl]ethyl})amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       5.319   4.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.825   4.220   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.855   5.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.301   2.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.807   2.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.283   0.971   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.378  -0.275   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.283  -1.521   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.748  -1.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.081  -1.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.415  -1.045   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.415   0.495   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.749   1.265   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.749   2.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.284   2.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.379   3.575   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.284   4.821   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.808   6.285   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.749   4.345   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      16.213   4.821   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      17.119   3.575   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.650   3.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.276   2.007   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.371   0.761   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.840   0.922   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.213   2.329   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.081   1.265   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.748   0.495   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19   26                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   14   21                                                  
CONECT   27   12   28                                                       
CONECT   28   27    6    9                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈N₄O

Average Mass

376.5040 Da

Monoisotopic Mass

376.22631 Da

IUPAC Name

dimethyl({2-[5-({1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}oxy)-1H-indol-3-yl]ethyl})amine

Traditional Name

dimethyl({2-[5-({1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}oxy)-1H-indol-3-yl]ethyl})amine

CAS Registry Number

Not Available

SMILES

CN(C)CCC1=CNC2=CC=C(OC34CCN(C)C3NC3=CC=CC=C43)C=C12

InChI Identifier

InChI=1S/C23H28N4O/c1-26(2)12-10-16-15-24-20-9-8-17(14-18(16)20)28-23-11-13-27(3)22(23)25-21-7-5-4-6-19(21)23/h4-9,14-15,22,24-25H,10-13H2,1-3H3

InChI Key

GAIINJYDKIFVHG-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Arundina graminifolia	LOTUS Database	35616633
Arundo donax	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Tryptamine
Pyrroloindole
3-alkylindole
Indole
Dihydroindole
Alkaloid or derivatives
Phenol ether
Alkyl aryl ether
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
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	3.95	ALOGPS
logP	3.39	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.96 m³·mol⁻¹	ChemAxon
Polarizability	42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5251050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine (NP0241244)

MOL for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)

3D MOL for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)

3D SDF for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)

3D-SDF for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)

PDB for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)

3D PDB for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)

SMILES for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)

INCHI for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)

Structure for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)

3D Structure for NP0241244 (dimethyl({2-[5-({1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}oxy)-1h-indol-3-yl]ethyl})amine)