L96

3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid

Created:2015-08-12
Last modified:  2016-06-22

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count69
Aromatic Bond Count21
2D diagram of L96

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Chemical Component Summary

Name3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid
Systematic Name (OpenEye OEToolkits)3-[5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propan-2-yloxyphenyl)indol-1-yl]propanoic acid
FormulaC28 H31 N3 O3
Molecular Weight457.564
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CCn1c5c(c(c1c2cccc(c2)OC(C)C)c3c(nnc3C)C)cc(C4CC4)cc5
SMILESCACTVS3.385CC(C)Oc1cccc(c1)c2n(CCC(O)=O)c3ccc(cc3c2c4c(C)[nH]nc4C)C5CC5
SMILESOpenEye OEToolkits1.9.2Cc1c(c(n[nH]1)C)c2c3cc(ccc3n(c2c4cccc(c4)OC(C)C)CCC(=O)O)C5CC5
Canonical SMILESCACTVS3.385 CC(C)Oc1cccc(c1)c2n(CCC(O)=O)c3ccc(cc3c2c4c(C)[nH]nc4C)C5CC5
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(c(n[nH]1)C)c2c3cc(ccc3n(c2c4cccc(c4)OC(C)C)CCC(=O)O)C5CC5
InChIInChI1.03 InChI=1S/C28H31N3O3/c1-16(2)34-22-7-5-6-21(14-22)28-27(26-17(3)29-30-18(26)4)23-15-20(19-8-9-19)10-11-24(23)31(28)13-12-25(32)33/h5-7,10-11,14-16,19H,8-9,12-13H2,1-4H3,(H,29,30)(H,32,33)
InChIKeyInChI1.03 YBEJGNSQZJLYDL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3814634
PubChem 121225428
ChEMBL CHEMBL3814634