ISDA: 4FKW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 62K

IUPAC Name: 2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Nc2ccccc2/C1=N/Nc1ccccc1

InChI: InChI=1S/C14H11N3O/c18-14-13(11-8-4-5-9-12(11)15-14)17-16-10-6-2-1-3-7-10/h1-9,16H,(H,15,17,18)

InChI Key: DNZXYCPESQFVJP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H20 N4 O5 S

Molecular weight: 416.451

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylate
OpenEye OEToolkits	1.7.2	2-methylpropyl (3Z)-2-oxidanylidene-3-[(4-sulfamoylphenyl)hydrazinylidene]-1H-indole-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)OCC(C)C
InChI	InChI	1.03	InChI=1S/C19H20N4O5S/c1-11(2)10-28-19(25)12-3-8-16-15(9-12)17(18(24)21-16)23-22-13-4-6-14(7-5-13)29(20,26)27/h3-9,11,22H,10H2,1-2H3,(H2,20,26,27)(H,21,23,24)
InChIKey	InChI	1.03	JQMQQPJLUPJHES-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)COC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)[S](N)(=O)=O)c2c1
SMILES	CACTVS	3.370	CC(C)COC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)[S](N)(=O)=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)COC(=O)c1ccc2c(c1)/C(=N/Nc3ccc(cc3)S(=O)(=O)N)/C(=O)N2
SMILES	OpenEye OEToolkits	1.7.2	CC(C)COC(=O)c1ccc2c(c1)C(=NNc3ccc(cc3)S(=O)(=O)N)C(=O)N2

Chemical Database Mapping

Database	Reference ID
ZINC	ZINC000087612868