ISDA: 9O6I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B97

IUPAC Name: [(4M)-4-(1H-indazol-4-yl)-1H-imidazol-2-yl](3,4,5-trimethoxyphenyl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)c1nc(-c2cccc3[nH]ncc23)c[nH]1

InChI: InChI=1S/C17H12N4O/c22-16(11-5-2-1-3-6-11)17-18-10-15(20-17)12-7-4-8-14-13(12)9-19-21-14/h1-10H,(H,18,20)(H,19,21)

InChI Key: CWYQTYSBTWJPLZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H18 N4 O4

Molecular weight: 378.381

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(4M)-4-(1H-indazol-4-yl)-1H-imidazol-2-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits	3.1.0.0	[4-(1~{H}-indazol-4-yl)-1~{H}-imidazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cc(cc(OC)c1OC)C(=O)c1[NH]cc(n1)c1cccc2[NH]ncc12
InChI	InChI	1.06	InChI=1S/C20H18N4O4/c1-26-16-7-11(8-17(27-2)19(16)28-3)18(25)20-21-10-15(23-20)12-5-4-6-14-13(12)9-22-24-14/h4-10H,1-3H3,(H,21,23)(H,22,24)
InChIKey	InChI	1.06	UZAWIHSDBHPEAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]cc(n2)c3cccc4[nH]ncc34
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]cc(n2)c3cccc4[nH]ncc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc(cc(c1OC)OC)C(=O)c2[nH]cc(n2)c3cccc4c3cn[nH]4
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc(cc(c1OC)OC)C(=O)c2[nH]cc(n2)c3cccc4c3cn[nH]4