ISDA: 9T2X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JSZ

IUPAC Name: (4bS,9bS)-4b,9b-bis(oxidanyl)-5-propan-2-yl-7,8-dihydro-6H-indeno[1,2-b]indole-9,10-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCC2=C1C1C(=O)c3ccccc3C1N2

InChI: InChI=1S/C15H13NO2/c17-11-7-3-6-10-12(11)13-14(16-10)8-4-1-2-5-9(8)15(13)18/h1-2,4-5,13-14,16H,3,6-7H2/t13-,14-/m1/s1

InChI Key: ZLSLAWOIWURXGI-ZIAGYGMSSA-N

Physiochemical Descriptor:

Formula: C18 H19 N O4

Molecular weight: 313.348

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{b}~{S},9~{b}~{S})-4~{b},9~{b}-bis(oxidanyl)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H19NO4/c1-10(2)19-13-8-5-9-14(20)15(13)17(22)16(21)11-6-3-4-7-12(11)18(17,19)23/h3-4,6-7,10,22-23H,5,8-9H2,1-2H3/t17-,18+/m1/s1
InChIKey	InChI	1.06	UTXRKYSFZLFWLQ-MSOLQXFVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)N1C2=C(C(=O)CCC2)[C@@]3(O)C(=O)c4ccccc4[C@@]13O
SMILES	CACTVS	3.385	CC(C)N1C2=C(C(=O)CCC2)[C]3(O)C(=O)c4ccccc4[C]13O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)N1C2=C(C(=O)CCC2)[C@@]3([C@]1(c4ccccc4C3=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1C2=C(C(=O)CCC2)C3(C1(c4ccccc4C3=O)O)O