Summary

IMPPAT Phytochemical identifier: IMPHY012442

Phytochemical name: 1-(7-Methoxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one

Synonymous chemical names:
arenarine c

External chemical identifiers:
CID:188439, ChEMBL:CHEMBL1957115, SureChEMBL:SCHEMBL645800

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Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1c2ccnc1C(=O)C

InChI:
InChI=1S/C14H12N2O2/c1-8(17)13-14-11(5-6-15-13)10-4-3-9(18-2)7-12(10)16-14/h3-7,16H,1-2H3

InChIKey:
SNGVLDNQSXBDPZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)[nH]cc5ccnc6C=O)C

Functional groups:
cC(C)=O, cOC, 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