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SummaryGeometryRelated PDB entries

SSR

Summary
Name:2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol
Synonyms:[2-(3-Fluoro-2-methyl-benzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl]-piperazin-1-yl-methanone
Formula:C28 H28 F N3 O2
Formal charge:0
Formula weight:457.539 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[2-(3-fluoro-2-methylbenzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl](piperazin-1-yl)methanone
OpenEye OEToolkits1.7.0[2-[(3-fluoro-2-methyl-phenyl)methyl]-5-hydroxy-4-methyl-1-phenyl-indol-3-yl]-piperazin-1-yl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c3c1c(c(O)ccc1n(c2ccccc2)c3Cc4cccc(F)c4C)C)N5CCNCC5
SMILES_CANONICALCACTVS3.370Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
SMILESCACTVS3.370Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5
SMILESOpenEye OEToolkits1.7.0Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5
InChIInChI1.03InChI=1S/C28H28FN3O2/c1-18-20(7-6-10-22(18)29)17-24-27(28(34)31-15-13-30-14-16-31)26-19(2)25(33)12-11-23(26)32(24)21-8-4-3-5-9-21/h3-12,30,33H,13-17H2,1-2H3
InChIKeyInChI1.03LWFGTVRNQYOUHL-UHFFFAOYSA-N

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PDB entries from 2024-07-17

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