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SummaryGeometryRelated PDB entries

QSM

Summary
Name:2-(3,4-dimethoxyphenyl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole
Formula:C24 H30 N2 O2
Formal charge:0
Formula weight:378.507 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(3,4-dimethoxyphenyl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole
OpenEye OEToolkits2.0.72-(3,4-dimethoxyphenyl)-5-piperidin-4-yl-3-propan-2-yl-1~{H}-indole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N4CCC(c3cc2c(nc(c1cc(c(OC)cc1)OC)c2C(C)C)cc3)CC4
InChIInChI1.03InChI=1S/C24H30N2O2/c1-15(2)23-19-13-17(16-9-11-25-12-10-16)5-7-20(19)26-24(23)18-6-8-21(27-3)22(14-18)28-4/h5-8,13-16,25-26H,9-12H2,1-4H3
InChIKeyInChI1.03XKWJVTCJPRLPJR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1OC)c2[nH]c3ccc(cc3c2C(C)C)C4CCNCC4
SMILESCACTVS3.385COc1ccc(cc1OC)c2[nH]c3ccc(cc3c2C(C)C)C4CCNCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)c1c2cc(ccc2[nH]c1c3ccc(c(c3)OC)OC)C4CCNCC4
SMILESOpenEye OEToolkits2.0.7CC(C)c1c2cc(ccc2[nH]c1c3ccc(c(c3)OC)OC)C4CCNCC4

221716

PDB entries from 2024-06-26

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