NP-MRD: Showing NP-Card for methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine (NP0245576)

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Record Information

Version

2.0

Created at

2022-09-07 06:42:26 UTC

Updated at

2022-09-07 06:42:26 UTC

NP-MRD ID

NP0245576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine

Description

Methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl]-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-7-yl}-1H-indol-3-yl)ethyl]amine 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. Methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl]-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-7-yl}-1H-indol-3-yl)ethyl]amine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509372D          

 65 78  0  0  0  0            999 V2000
   10.4686   -2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165   -2.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1715   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6194   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    1.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6194    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1715    2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165    3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096    3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575    2.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450    1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526    2.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651    3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    2.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7731    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9480    4.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    5.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    6.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    6.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2958    6.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0694    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3833    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    5.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    4.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3139    5.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    6.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    6.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744    6.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    5.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    5.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    4.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    4.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    4.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    5.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    6.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    6.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    8.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    7.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    7.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    6.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6590    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3735    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0879    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0879    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3735   -0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6590    0.1250    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
  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 26 31  1  0  0  0  0
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 21 33  1  0  0  0  0
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 47 48  1  0  0  0  0
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 47 59  1  0  0  0  0
 54 59  1  0  0  0  0
  7 60  1  0  0  0  0
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 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
  5 65  1  0  0  0  0
 60 65  1  0  0  0  0
M  END

     RDKit          3D

127140  0  0  0  0  0  0  0  0999 V2000
   10.5943   -2.6572    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3656   -1.2376    0.8895 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795   -0.8602   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5586   -1.4025   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923   -0.9126   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -1.6158   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -0.8529   -0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375   -1.1556    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -1.4871    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.7799    2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251509372D          

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M  END
> <DATABASE_ID>
NP0245576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCC1=CN(C2=CC=CC=C12)C1=CC=CC2=C1NC1N(C)CCC21C1=CC=C2NC3N(C)CCC3(C2=C1)C12CCN(C)C1NC1=C(C=CC=C21)C12CCN(C)C1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C55H62N10/c1-56-27-22-34-33-65(44-18-9-6-12-36(34)44)45-19-11-15-39-47(45)60-48-52(39,23-28-61(48)2)35-20-21-43-41(32-35)55(26-31-63(4)50(55)58-43)54-25-30-64(5)51(54)59-46-38(14-10-16-40(46)54)53-24-29-62(3)49(53)57-42-17-8-7-13-37(42)53/h6-21,32-33,48-51,56-60H,22-31H2,1-5H3

> <INCHI_KEY>
UYRNOVZHBHKIID-UHFFFAOYSA-N

> <FORMULA>
C55H62N10

> <MOLECULAR_WEIGHT>
863.171

> <EXACT_MASS>
862.515892036

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
98.52240984045827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl]-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-7-yl}-1H-indol-3-yl)ethyl]amine

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
7.195162965333333

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
15.127836099252146

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690136319888595

> <JCHEM_PKA_STRONGEST_BASIC>
10.277656184365416

> <JCHEM_POLAR_SURFACE_AREA>
78.04

> <JCHEM_REFRACTIVITY>
299.9665

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl)-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-5-yl]-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      19.541  -5.461   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      18.511  -4.316   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      18.987  -2.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.956  -1.707   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.432  -0.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.527   1.003   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      18.432   2.249   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.956   3.714   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.987   4.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.511   6.323   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.005   6.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.974   5.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.450   4.034   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.204   3.129   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.958   4.034   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      12.418   4.034   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.199   3.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.377   5.474   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.188   6.404   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.434   5.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.910   6.963   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.377   7.433   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.703   8.938   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.563   9.973   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      15.569  11.513   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      14.106  11.995   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.206  13.245   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.048  14.663   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.752  12.992   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.734  11.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.196  10.753   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.096   9.503   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.782   8.216   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.286   9.511   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.748   9.029   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.742   7.489   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.276   7.019   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      11.282   5.428   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.375   8.269   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.913   8.751   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       9.919  10.291   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.779  11.326   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.105  12.831   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.572  13.301   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.712  12.266   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.386  10.761   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.312  10.856   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.212   9.606   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.302   8.364   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       5.840   8.846   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       4.494   8.040   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.846  10.386   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       4.946  11.636   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       5.856  12.878   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.542  14.386   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.691  15.411   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.154  14.929   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.468  13.422   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.319  12.396   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.897   1.773   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.230   2.543   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.564   1.773   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.564   0.233   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.230  -0.537   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.897   0.233   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   65                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   60                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   12   15   21                                             
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32   34                                             
CONECT   32   31   24   33                                                  
CONECT   33   32   21                                                       
CONECT   34   31   35   39   46                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   34   41                                                  
CONECT   47   42   48   52   59                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   47   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   47   54                                                  
CONECT   60    7   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64    5   60                                                  
MASTER        0    0    0    0    0    0    0    0   65    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₆₂N₁₀

Average Mass

863.1710 Da

Monoisotopic Mass

862.51589 Da

IUPAC Name

methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl]-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-7-yl}-1H-indol-3-yl)ethyl]amine

Traditional Name

methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl)-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-5-yl]-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine

CAS Registry Number

Not Available

SMILES

CNCCC1=CN(C2=CC=CC=C12)C1=CC=CC2=C1NC1N(C)CCC21C1=CC=C2NC3N(C)CCC3(C2=C1)C12CCN(C)C1NC1=C(C=CC=C21)C12CCN(C)C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C55H62N10/c1-56-27-22-34-33-65(44-18-9-6-12-36(34)44)45-19-11-15-39-47(45)60-48-52(39,23-28-61(48)2)35-20-21-43-41(32-35)55(26-31-63(4)50(55)58-43)54-25-30-64(5)51(54)59-46-38(14-10-16-40(46)54)53-24-29-62(3)49(53)57-42-17-8-7-13-37(42)53/h6-21,32-33,48-51,56-60H,22-31H2,1-5H3

InChI Key

UYRNOVZHBHKIID-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

Not Available

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

Pyrroloindole
Tryptamine
3-alkylindole
Indole
Dihydroindole
Aralkylamine
Substituted pyrrole
N-alkylpyrrolidine
Benzenoid
Heteroaromatic compound
Pyrrolidine
Pyrrole
Secondary amine
Azacycle
Secondary aliphatic amine
Amine
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen 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	5.97	ALOGPS
logP	7.2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	10.28	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	78.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	299.97 m³·mol⁻¹	ChemAxon
Polarizability	98.52 Å³	ChemAxon
Number of Rings	14	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

12147975

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine (NP0245576)

MOL for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)

3D MOL for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)

3D SDF for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)

3D-SDF for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)

PDB for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)

3D PDB for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)

SMILES for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)

INCHI for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)

Structure for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)

3D Structure for NP0245576 (methyl[2-(1-{1-methyl-3a-[1-methyl-3a-(1-methyl-7-{1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl}-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl)-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-5-yl]-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl}indol-3-yl)ethyl]amine)