ISDA: 9OT4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CD9

IUPAC Name: 1-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c3c([nH]c2c1)CCNC3

InChI: InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,12-13H,5-7H2

InChI Key: RPROHCOBMVQVIV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H16 N2 O

Molecular weight: 228.290

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethan-1-one
OpenEye OEToolkits	3.1.0.0	1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(=O)N1Cc2c3cc(C)ccc3[NH]c2CC1
InChI	InChI	1.06	InChI=1S/C14H16N2O/c1-9-3-4-13-11(7-9)12-8-16(10(2)17)6-5-14(12)15-13/h3-4,7,15H,5-6,8H2,1-2H3
InChIKey	InChI	1.06	KEKBLSZOFATKIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1
SMILES	CACTVS	3.385	CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1)c3c([nH]2)CCN(C3)C(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1)c3c([nH]2)CCN(C3)C(=O)C

Chemical Database Mapping