ISDA: 9Y8L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTQ

IUPAC Name: 2-(2-amino-5,6-dimethyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cnc2ccccc21)Nc1ccccc1

InChI: InChI=1S/C15H13N3O/c19-15(17-12-6-2-1-3-7-12)10-18-11-16-13-8-4-5-9-14(13)18/h1-9,11H,10H2,(H,17,19)

InChI Key: HJQZRAGTTPWSNO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H15 Cl3 N4 O

Molecular weight: 397.686

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(2-amino-5,6-dimethyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
OpenEye OEToolkits	3.1.0.0	2-(2-azanyl-5,6-dimethyl-benzimidazol-1-yl)-~{N}-[2,4,6-tris(chloranyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(Cl)cc(Cl)c1NC(=O)Cn1c2cc(C)c(C)cc2nc1N
InChI	InChI	1.06	InChI=1S/C17H15Cl3N4O/c1-8-3-13-14(4-9(8)2)24(17(21)22-13)7-15(25)23-16-11(19)5-10(18)6-12(16)20/h3-6H,7H2,1-2H3,(H2,21,22)(H,23,25)
InChIKey	InChI	1.06	CETPYNNKFGMHKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2nc(N)n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2cc1C
SMILES	CACTVS	3.385	Cc1cc2nc(N)n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2cc1C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(cc1C)n(c(n2)N)CC(=O)Nc3c(cc(cc3Cl)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(cc1C)n(c(n2)N)CC(=O)Nc3c(cc(cc3Cl)Cl)Cl