Summary
IMPPAT Phytochemical identifier: IMPHY004760
Phytochemical name: 1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole
Synonymous chemical names:1-ethyl-4-methoxy-beta-carboline(crenatine), crenatine
External chemical identifiers:CID:5317256, ChEMBL:CHEMBL3400668, ZINC:ZINC000014589897, MolPort-035-705-627
Chemical structure information
SMILES:
CCc1ncc(c2c1[nH]c1c2cccc1)OCInChI:
InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3InChIKey:
LWWRUTVIAQDHRE-UHFFFAOYSA-NDeepSMILES:
CCcncccc6[nH]cc5cccc6)))))))))OCFunctional groups:
cOC, c[nH]c, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Harmala alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Carboline alkaloids
NP-Likeness score: 0.409
Chemical structure download