NP-MRD: Showing NP-Card for (3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole (NP0143335)

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Record Information

Version

2.0

Created at

2022-09-01 22:04:03 UTC

Updated at

2022-09-01 22:04:03 UTC

NP-MRD ID

NP0143335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole

Description

(3AS,8aS)-7-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-3a-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-7-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole 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. (3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole is found in Psychotria milnei. Based on a literature review very few articles have been published on (3aS,8aS)-7-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-3a-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-7-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200042D          

 52 63  0  0  1  0            999 V2000
    6.8301    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281   -0.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233   -1.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6937   -2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -3.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344   -3.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   -3.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538   -2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -2.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896   -3.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4318   -4.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022   -4.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270   -4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -4.0339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4433   -4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902   -4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -4.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574   -5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -5.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -5.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155   -5.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9859   -6.6050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7465   -7.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -7.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837   -7.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811   -7.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107   -6.5887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6356   -6.5725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3652   -5.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998   -5.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5259   -5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4604   -6.5562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7307   -7.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730   -7.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -8.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560   -9.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5792   -8.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492   -7.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961   -7.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122   -1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6156   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2910   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107   -0.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.5737    0.0000 C   0  0  1  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  1  1  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  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
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  6  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 32 44  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  6  0  0  0
  2 52  1  0  0  0  0
  5 52  1  0  0  0  0
M  END

     RDKit          3D

102113  0  0  0  0  0  0  0  0999 V2000
    4.0970    2.4337    2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    1.6732    2.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5606    1.2609   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -0.0162    0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2154   -0.8535   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -2.1608   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -2.9511   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -2.4756   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.1635   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -0.3584   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.8940   -0.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.9594   -1.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3954    1.6797   -2.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    2.2979   -2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.8070   -3.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -0.4938   -3.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -0.4523   -1.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2986   -1.0807   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -2.2035   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -2.7760    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -2.2581    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.1386   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.5629   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    0.5812   -1.8358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    0.8248   -1.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0325    0.7531   -2.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    1.5785   -3.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6010   -1.1700   -1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -0.3487   -0.8634 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.8794    1.0084   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7362   -1.1566    0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6413   -0.8290    0.9308 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0357    0.8299    2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    1.4404    3.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    2.1119    3.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    2.1514    2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    1.5456    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    0.8759    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.7945    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   -1.2081    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777   -1.9221    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443   -2.2473    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -1.8283    2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -1.1070    2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3415   -1.3417   -3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -2.6407    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022200042D          

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M  END
> <DATABASE_ID>
NP0143335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC[C@@]2([C@H]1NC1=CC=CC=C21)C1=CC=CC2=C1N[C@H]1N(C)CC[C@@]21C1=CC=CC2=C1N[C@H]1N(C)CC[C@@]21[C@@]12CCN(C)[C@@H]1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-14-30-35(29)47-38-42(30,20-24-50(38)2)31-15-10-16-32-36(31)48-40-44(32,22-26-52(40)4)43-21-25-51(3)39(43)46-34-18-8-6-12-28(34)43/h5-18,37-40,45-48H,19-26H2,1-4H3/t37-,38-,39-,40-,41-,42-,43+,44+/m0/s1

> <INCHI_KEY>
AVQUGAAZHJLAOQ-XIEWNNAASA-N

> <FORMULA>
C44H50N8

> <MOLECULAR_WEIGHT>
690.94

> <EXACT_MASS>
690.415843642

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.03691963592014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,8aS)-7-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-3a-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-7-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.367756423333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.689033733120198

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.271448797000243

> <JCHEM_PKA_STRONGEST_BASIC>
7.6516125523919865

> <JCHEM_POLAR_SURFACE_AREA>
61.080000000000005

> <JCHEM_REFRACTIVITY>
235.8833999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,8aS)-7-[(3aS,8aS)-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-3a-[(3aS,8aS)-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      12.750   0.127   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      13.679  -1.101   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.232  -2.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.496  -3.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.724  -2.526   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.228  -3.981   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.741  -4.271   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.245  -5.726   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.238  -6.891   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.725  -6.600   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.220  -5.145   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.681  -5.176   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      13.234  -6.649   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.006  -7.579   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.532  -7.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.511  -9.034   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.050  -9.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.497  -7.530   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.761  -8.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.155  -7.756   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.419  -8.637   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.214 -10.376   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.894 -10.825   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.630  -9.945   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      14.402 -10.874   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      14.907 -12.329   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      14.460 -13.803   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.952 -14.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.650 -14.888   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.951 -13.754   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.447 -12.299   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.986 -12.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.482 -10.814   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.709  -9.884   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      19.973 -10.765   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      21.515 -10.305   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.526 -12.238   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      20.031 -13.693   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      18.803 -14.623   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -16.157   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.278 -16.811   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.014 -15.931   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.145 -14.396   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.539 -13.742   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.263  -2.496   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.316  -3.619   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.816  -3.270   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.263  -1.796   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.210  -0.672   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.710  -1.022   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      16.447  -0.141   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      15.219  -1.071   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   45   52                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10   13   19                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   19   25                                                  
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   23   26   32                                             
CONECT   32   31   33   37   44                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   32                                                  
CONECT   45    5   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₀N₈

Average Mass

690.9400 Da

Monoisotopic Mass

690.41584 Da

IUPAC Name

(3aS,8aS)-7-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-3a-[(3aS,8aS)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-7-yl]-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

Traditional Name

(3aS,8aS)-7-[(3aS,8aS)-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3aS,8aS)-3a-[(3aS,8aS)-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indole

CAS Registry Number

Not Available

SMILES

CN1CC[C@@]2([C@H]1NC1=CC=CC=C21)C1=CC=CC2=C1N[C@H]1N(C)CC[C@@]21C1=CC=CC2=C1N[C@H]1N(C)CC[C@@]21[C@@]12CCN(C)[C@@H]1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-14-30-35(29)47-38-42(30,20-24-50(38)2)31-15-10-16-32-36(31)48-40-44(32,22-26-52(40)4)43-21-25-51(3)39(43)46-34-18-8-6-12-28(34)43/h5-18,37-40,45-48H,19-26H2,1-4H3/t37-,38-,39-,40-,41-,42-,43+,44+/m0/s1

InChI Key

AVQUGAAZHJLAOQ-XIEWNNAASA-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
Psychotria milnei	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

Pyrroloindole
Indole
Dihydroindole
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Pyrrole
Pyrrolidine
Azacycle
Secondary amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen 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	5.14	ALOGPS
logP	5.37	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	61.08 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	235.88 m³·mol⁻¹	ChemAxon
Polarizability	78.04 Å³	ChemAxon
Number of Rings	12	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

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

162901350

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole (NP0143335)

MOL for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)

3D MOL for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)

3D SDF for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)

3D-SDF for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)

PDB for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)

3D PDB for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)

SMILES for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)

INCHI for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)

Structure for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)

3D Structure for NP0143335 ((3as,8as)-7-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-3a-[(3as,8as)-3a-[(3as,8as)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-3a-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-7-yl]-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indole)