ISDA: 9I72

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I0Z

IUPAC Name: 2-chloranyl-~{N}-[4-(3-phenylazanylimidazo[1,2-a]pyridin-2-yl)phenyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2c(-c3ccccc3)nc3ccccn23)cc1

InChI: InChI=1S/C19H15N3/c1-3-9-15(10-4-1)18-19(20-16-11-5-2-6-12-16)22-14-8-7-13-17(22)21-18/h1-14,20H

InChI Key: PJEVDMAWKDAPSN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H17 Cl N4 O

Molecular weight: 376.839

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-[4-(3-phenylazanylimidazo[1,2-a]pyridin-2-yl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H17ClN4O/c22-14-19(27)23-17-11-9-15(10-12-17)20-21(24-16-6-2-1-3-7-16)26-13-5-4-8-18(26)25-20/h1-13,24H,14H2,(H,23,27)
InChIKey	InChI	1.06	PWYSGULZGRXNHM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2Nc4ccccc4
SMILES	CACTVS	3.385	ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2Nc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl