Summary

IMPPAT Phytochemical identifier: IMPHY006295

Phytochemical name: methyl 9H-pyrido[3,4-b]indole-1-carboxylate

Synonymous chemical names:
1-methoxy-carbonyl-β-carboline, 1-methoxycarbonyl-beta-carboline, 1-methoxycarbonyl-β-carboline, methyl-beta-carboline-1-carboxylate

External chemical identifiers:
CID:597266, ChEMBL:CHEMBL2229719, ZINC:ZINC000001095283, SureChEMBL:SCHEMBL5080656, MolPort-003-876-448

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Chemical structure information

SMILES:
COC(=O)c1nccc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3

InChIKey:
FRNCTTUBAHKEBZ-UHFFFAOYSA-N

DeepSMILES:
COC=O)cncccc6[nH]cc5cccc6

Functional groups:
cC(=O)OC, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.223

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Chemical structure download