Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017424

Phytochemical name: N-methyl-2-[2-[7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]ethanamine

Synonymous chemical names:
isoborreverine

External chemical identifiers:
CID:CID_432920

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Chemical structure information

SMILES:
CNCCc1c2ccccc2[nH]c1C1n2c3ccccc3c(c2C2C1C(C)(C)CC(=C2)C)CCNC

InChI:
InChI=1S/C32H40N4/c1-20-18-25-28(32(2,3)19-20)31(29-23(14-16-33-4)21-10-6-8-12-26(21)35-29)36-27-13-9-7-11-22(27)24(30(25)36)15-17-34-5/h6-13,18,25,28,31,33-35H,14-17,19H2,1-5H3

InChIKey:
FBZQUXDSJCSNQP-UHFFFAOYSA-N

DeepSMILES:
CNCCccccccc6[nH]c9Cncccccc6cc9CC%12CC)C)CC=C6)C)))))))CCNC

Functional groups:
CNC, c[nH]c, cn(c)C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2c3cc4ccccc4n3C(c3cc4ccccc4[nH]3)C2CC1

Scaffold Graph/Node level:
C1CCC2NC(C3C4CCCCC4C4CC5CCCCC5N43)CC2C1

Scaffold Graph level:
C1CCC2CC(C3C4CCCCC4C4CC5CCCCC5C43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Tryptamines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.806

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Chemical structure download