Structural Complex
Chemical ID: A1L4A
IUPAC Name: 2-(4-methoxyphenyl)-1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-indazol-3-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCC=C1C(=O)c1ccc2[nH]n(-c3ccccc3)c(=O)c2c1
InChI: InChI=1S/C20H16N2O3/c23-18-9-5-4-8-15(18)19(24)13-10-11-17-16(12-13)20(25)22(21-17)14-6-2-1-3-7-14/h1-3,6-8,10-12,21H,4-5,9H2
InChI Key: TVLWZJCCQLRXRE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H22 N2 O5
Molecular weight: 406.431
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-(4-methoxyphenyl)-1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-indazol-3-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H22N2O5/c1-13-16(22(28)21-18(26)5-4-6-19(21)27)11-12-17-20(13)23(29)25(24(17)2)14-7-9-15(30-3)10-8-14/h7-12,26H,4-6H2,1-3H3
InChIKey InChI 1.06 BLFYOOFXNSCKPF-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1)N2N(C)c3ccc(c(C)c3C2=O)C(=O)C4=C(O)CCCC4=O
SMILES CACTVS 3.385 COc1ccc(cc1)N2N(C)c3ccc(c(C)c3C2=O)C(=O)C4=C(O)CCCC4=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(N2C)c3ccc(cc3)OC)C(=O)C4=C(CCCC4=O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1C(=O)N(N2C)c3ccc(cc3)OC)C(=O)C4=C(CCCC4=O)O
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