241

(2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID

Created: 2007-06-25
Last modified:  2021-03-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count65
Aromatic Bond Count22
2D diagram of 241
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID
SynonymsMRL24
Systematic Name (OpenEye OEToolkits)(2S)-2-[3-[[1-(4-methoxyphenyl)carbonyl-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
FormulaC28 H24 F3 N O6
Molecular Weight527.488
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(Oc1cccc(c1)Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C
SMILESCACTVS3.341COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[CH](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24
SMILESOpenEye OEToolkits1.5.0Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)OC(C)C(=O)O
Canonical SMILESCACTVS3.341 COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)O[C@@H](C)C(=O)O
InChIInChI1.03 InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyInChI1.03 OFCWBJAYEIROGZ-KRWDZBQOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL179330
PubChem 9958543
ChEMBL CHEMBL179330