ISDA: 7NM5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UJ2

IUPAC Name: 2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1

InChI: InChI=1S/C20H16N2/c1-2-6-16(7-3-1)17-12-10-15(11-13-17)14-20-21-18-8-4-5-9-19(18)22-20/h1-13H,14H2,(H,21,22)

InChI Key: MZOYCNRIPAARRB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H18 N2 O3

Molecular weight: 358.390

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H18N2O3/c1-27-20(16-9-7-15(8-10-16)14-5-3-2-4-6-14)21-23-18-12-11-17(22(25)26)13-19(18)24-21/h2-13,20H,1H3,(H,23,24)(H,25,26)/t20-/m0/s1
InChIKey	InChI	1.03	QYAGQWPYMHPLMR-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@H](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)c4ccccc4
SMILES	CACTVS	3.385	CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@@H](c1ccc(cc1)c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COC(c1ccc(cc1)c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	156599554