ISDA: 44YL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: G5I

IUPAC Name: 1-ethanoyl-9-methyl-~{N}-(2-phenylethyl)pyrido[3,4-b]indole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccccc1)c1cc2c(cn1)[nH]c1ccccc12

InChI: InChI=1S/C20H17N3O/c24-20(21-11-10-14-6-2-1-3-7-14)18-12-16-15-8-4-5-9-17(15)23-19(16)13-22-18/h1-9,12-13,23H,10-11H2,(H,21,24)

InChI Key: GISJKULBPFTPDV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H21 N3 O2

Molecular weight: 371.432

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-ethanoyl-9-methyl-~{N}-(2-phenylethyl)pyrido[3,4-b]indole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H21N3O2/c1-15(27)21-22-18(17-10-6-7-11-20(17)26(22)2)14-19(25-21)23(28)24-13-12-16-8-4-3-5-9-16/h3-11,14H,12-13H2,1-2H3,(H,24,28)
InChIKey	InChI	1.03	IXLQKNHMXNZJEX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c2ccccc2c3cc(nc(C(C)=O)c13)C(=O)NCCc4ccccc4
SMILES	CACTVS	3.385	Cn1c2ccccc2c3cc(nc(C(C)=O)c13)C(=O)NCCc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)c1c2c(cc(n1)C(=O)NCCc3ccccc3)c4ccccc4n2C
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1c2c(cc(n1)C(=O)NCCc3ccccc3)c4ccccc4n2C