Structural Complex
Chemical ID: A1CY8
IUPAC Name: Necrocide 1
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Nc2ccccc2[C@@]1(c1ccccc1)C1CCCCCC1
InChI: InChI=1S/C21H23NO/c23-20-21(17-12-6-3-7-13-17,16-10-4-1-2-5-11-16)18-14-8-9-15-19(18)22-20/h3,6-9,12-16H,1-2,4-5,10-11H2,(H,22,23)/t21-/m0/s1
InChI Key: MNJBNVVNRJTXCO-NRFANRHFSA-N
Physiochemical Descriptor:
Formula: C23 H27 N O3
Molecular weight: 365.465
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 27
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3S)-3-cycloheptyl-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 3.1.0.0 (3~{S})-3-cycloheptyl-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-1~{H}-indol-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Oc1ccc(cc1)C1(c2ccc(OC)c(C)c2NC1=O)C1CCCCCC1
InChI InChI 1.06 InChI=1S/C23H27NO3/c1-15-20(27-2)14-13-19-21(15)24-22(26)23(19,16-7-5-3-4-6-8-16)17-9-11-18(25)12-10-17/h9-14,16,25H,3-8H2,1-2H3,(H,24,26)/t23-/m0/s1
InChIKey InChI 1.06 JLWDEIVDLTXBGE-QHCPKHFHSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc2c(NC(=O)[C@@]2(C3CCCCCC3)c4ccc(O)cc4)c1C
SMILES CACTVS 3.385 COc1ccc2c(NC(=O)[C]2(C3CCCCCC3)c4ccc(O)cc4)c1C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(ccc2c1NC(=O)[C@]2(c3ccc(cc3)O)C4CCCCCC4)OC
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(ccc2c1NC(=O)C2(c3ccc(cc3)O)C4CCCCCC4)OC
Chemical Database Mapping
Database Reference ID
PubChem 46919880
ZINC ZINC000043200753
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