ISDA: 9SYP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JR1

IUPAC Name: ~{N}-[3,5-bis(oxidanyl)phenyl]-2-(1~{H}-indol-2-ylsulfanyl)ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CSc1cc2ccccc2[nH]1)Nc1ccccc1

InChI: InChI=1S/C16H14N2OS/c19-15(17-13-7-2-1-3-8-13)11-20-16-10-12-6-4-5-9-14(12)18-16/h1-10,18H,11H2,(H,17,19)

InChI Key: YBLLAKIOADFEDJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H14 N2 O3 S

Molecular weight: 314.359

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3,5-bis(oxidanyl)phenyl]-2-(1~{H}-indol-2-ylsulfanyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H14N2O3S/c19-12-6-11(7-13(20)8-12)17-15(21)9-22-16-5-10-3-1-2-4-14(10)18-16/h1-8,18-20H,9H2,(H,17,21)
InChIKey	InChI	1.06	PYOWWRWTALYNAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(O)cc(NC(=O)CSc2[nH]c3ccccc3c2)c1
SMILES	CACTVS	3.385	Oc1cc(O)cc(NC(=O)CSc2[nH]c3ccccc3c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc([nH]2)SCC(=O)Nc3cc(cc(c3)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc([nH]2)SCC(=O)Nc3cc(cc(c3)O)O