ISDA: 7F8U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 1OE

IUPAC Name: 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2[nH]1

InChI: InChI=1S/C18H13N3OS/c22-17(15-10-13-8-4-5-9-14(13)19-15)21-18-20-16(11-23-18)12-6-2-1-3-7-12/h1-11,19H,(H,20,21,22)

InChI Key: XILYRRGTTGPKIU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H14 Cl N3 O3 S

Molecular weight: 411.861

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
InChIKey	InChI	1.03	ILNRQFBVVQUOLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl
SMILES	CACTVS	3.385	OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl

Chemical Database Mapping