ISDA: 9Y8O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTM

IUPAC Name: 2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)-N-[2,6-dichloro-4-(phenoxyacetyl)phenyl]acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cnc2ccccc21)Nc1ccc(C(=O)COc2ccccc2)cc1

InChI: InChI=1S/C23H19N3O3/c27-22(15-29-19-6-2-1-3-7-19)17-10-12-18(13-11-17)25-23(28)14-26-16-24-20-8-4-5-9-21(20)26/h1-13,16H,14-15H2,(H,25,28)

InChI Key: AKCLUFFFYQSAJP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H20 Cl2 N4 O3

Molecular weight: 483.347

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)-N-[2,6-dichloro-4-(phenoxyacetyl)phenyl]acetamide
OpenEye OEToolkits	3.1.0.0	2-(2-azanyl-4-methyl-benzimidazol-1-yl)-~{N}-[2,6-bis(chloranyl)-4-(2-phenoxyethanoyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(cc(Cl)c1NC(=O)Cn1c2cccc(C)c2nc1N)C(=O)COc1ccccc1
InChI	InChI	1.06	InChI=1S/C24H20Cl2N4O3/c1-14-6-5-9-19-22(14)29-24(27)30(19)12-21(32)28-23-17(25)10-15(11-18(23)26)20(31)13-33-16-7-3-2-4-8-16/h2-11H,12-13H2,1H3,(H2,27,29)(H,28,32)
InChIKey	InChI	1.06	ZGNZXIVJQOFUJH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc2n(CC(=O)Nc3c(Cl)cc(cc3Cl)C(=O)COc4ccccc4)c(N)nc12
SMILES	CACTVS	3.385	Cc1cccc2n(CC(=O)Nc3c(Cl)cc(cc3Cl)C(=O)COc4ccccc4)c(N)nc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1nc(n2CC(=O)Nc3c(cc(cc3Cl)C(=O)COc4ccccc4)Cl)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1nc(n2CC(=O)Nc3c(cc(cc3Cl)C(=O)COc4ccccc4)Cl)N