Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001601

Phytochemical name: 9H-Pyrido[3,4-B]indole

Synonymous chemical names:
β-carboline, harman, nor, norharmane, Norharmane, Norharman, beta-carboline, 9h-pyrido[3,4-b]indole, norharman

External chemical identifiers:
CID:CID_64961, ChEMBL:CHEMBL275224, ChEBI:CHEBI:109895, ZINC:ZINC000000066039, FDASRS:94HMA1I78O, SureChEMBL:SCHEMBL25834, MolPort-000-141-389

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Chemical structure information

SMILES:
c1ccc2c(c1)[nH]c1c2ccnc1

InChI:
InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H

InChIKey:
AIFRHYZBTHREPW-UHFFFAOYSA-N

DeepSMILES:
cccccc6)[nH]cc5ccnc6

Functional groups:
cnc, c[nH]c

Link to spectral information:
MSBNK-UFZ-UA007501, MSBNK-Athens_Univ-AU288306, MSBNK-Athens_Univ-AU288305, MSBNK-IPB_Halle-PB003761, MSBNK-Athens_Univ-AU288303, MSBNK-Athens_Univ-AU288302, MSBNK-Athens_Univ-AU288301, MSBNK-Athens_Univ-AU288304

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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: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: -0.131

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Chemical structure download