2DV

[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid

Created: 2013-09-25
Last modified:  2014-08-27

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count16
2D diagram of 2DV
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Chemical Component Summary

Name[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
Systematic Name (OpenEye OEToolkits)2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]indol-1-yl]ethanoic acid
FormulaC20 H17 F3 N2 O6 S
Molecular Weight470.419
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(cc1)CS(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
SMILESCACTVS3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccc(cc3)C(F)(F)F
Canonical SMILESCACTVS3.385 COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccc(cc3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccc(cc3)C(F)(F)F
InChIInChI1.03 InChI=1S/C20H17F3N2O6S/c1-31-15-6-7-16-13(8-15)9-17(25(16)10-18(26)27)19(28)24-32(29,30)11-12-2-4-14(5-3-12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)(H,26,27)
InChIKeyInChI1.03 BCONJIVPNWPJDO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 77003891
ChEMBL CHEMBL3818314