ISDA: 6GXK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FFW

IUPAC Name: 4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)n1cc(Cc2no[nH]c2=O)c2ccccc21

InChI: InChI=1S/C18H13N3O3/c22-17-15(19-24-20-17)10-13-11-21(16-9-5-4-8-14(13)16)18(23)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,22)

InChI Key: WMGIFLVKLCFRQY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H16 Cl N3 O4

Molecular weight: 397.812

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H16ClN3O4/c1-11-15(10-17-19(25)23-28-22-17)16-9-14(27-2)7-8-18(16)24(11)20(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,23,25)
InChIKey	InChI	1.03	VJZLOJXUWVYZRW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2n(c(C)c(CC3=NONC3=O)c2c1)C(=O)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	COc1ccc2n(c(C)c(CC3=NONC3=O)c2c1)C(=O)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC4=NONC4=O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC4=NONC4=O

Chemical Database Mapping

Database	Reference ID
PubChem	138115373