ISDA: 9VEX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MAH

IUPAC Name: (3~{Z},5~{S})-5-[[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-3-(1-oxidanylethylidene)pyrrolidine-2,4-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O

InChI: InChI=1S/C14H12N2O2/c1-8-13(17)12(16-14(8)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,1,6H2,(H,16,18)/t12-/m0/s1

InChI Key: HHLZFGGUMCSKAN-LBPRGKRZSA-N

Physiochemical Descriptor:

Formula: C20 H22 N2 O3

Molecular weight: 338.400

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{Z},5~{S})-5-[[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-3-(1-oxidanylethylidene)pyrrolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/b17-12-/t16-/m0/s1
InChIKey	InChI	1.06	HLDTVPRYVAHRIQ-BQGMYUGNSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)C(=C(/C)O)/C3=O)c12
SMILES	CACTVS	3.385	CC(C)=CCc1cccc2[nH]cc(C[CH]3NC(=O)C(=C(C)O)C3=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=CCc1cccc2c1c(c[nH]2)C[C@H]3C(=O)/C(=C(\C)/O)/C(=O)N3)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCc1cccc2c1c(c[nH]2)CC3C(=O)C(=C(C)O)C(=O)N3)C

Chemical Database Mapping

Database	Reference ID
PubChem	135398686
ChEBI	CHEBI:17233