2DQ

(5-methoxy-2-{[(4-methoxyphenyl)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 Count47
Chiral Atom Count0
Bond Count49
Aromatic Bond Count16
2D diagram of 2DQ

Chemical Component Summary

Name(5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
Systematic Name (OpenEye OEToolkits)2-[5-methoxy-2-[(4-methoxyphenyl)sulfonylcarbamoyl]indol-1-yl]ethanoic acid
FormulaC19 H18 N2 O7 S
Molecular Weight418.42
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(OC)cc1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
SMILESCACTVS3.385COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O
SMILESOpenEye OEToolkits1.7.6COc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
Canonical SMILESCACTVS3.385 COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 COc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
InChIInChI1.03 InChI=1S/C19H18N2O7S/c1-27-13-3-6-15(7-4-13)29(25,26)20-19(24)17-10-12-9-14(28-2)5-8-16(12)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyInChI1.03 RSBKMGDPRRZEJA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 77003889