ISDA: 9QG4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I6O

IUPAC Name: 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[3-(ethylcarbamoyl)phenyl]methoxy]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)n1nc(-c2ccccc2OCc2ccccc2)c2ccccc21

InChI: InChI=1S/C27H20N2O2/c30-27(21-13-5-2-6-14-21)29-24-17-9-7-15-22(24)26(28-29)23-16-8-10-18-25(23)31-19-20-11-3-1-4-12-20/h1-18H,19H2

InChI Key: DGDSNKYFJUTBSW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C32 H22 Cl2 F3 N3 O5

Molecular weight: 656.435

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[3-(ethylcarbamoyl)phenyl]methoxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H22Cl2F3N3O5/c1-2-38-29(41)18-6-3-5-17(13-18)16-45-26-14-19(31(43)44)9-11-21(26)28-22-15-20(33)10-12-25(22)40(39-28)30(42)27-23(32(35,36)37)7-4-8-24(27)34/h3-15H,2,16H2,1H3,(H,38,41)(H,43,44)
InChIKey	InChI	1.06	UWUDYRVBNNJQAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1
SMILES	CACTVS	3.385	CCNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCNC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O