4O0

3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid

Created: 2015-04-23
Last modified:  2015-10-14

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count63
Aromatic Bond Count22
2D diagram of 4O0
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Chemical Component Summary

Name3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid
Systematic Name (OpenEye OEToolkits)3-[6-chloranyl-7-fluoranyl-2-methyl-1-(2-oxidanylidene-2-spiro[2H-indole-3,1'-cyclopropane]-1-yl-ethyl)indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid
FormulaC28 H21 Cl F2 N2 O3 S
Molecular Weight538.993
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(n2c1c(c(Cl)ccc1c(c2C)Sc3cccc(c3F)C(O)=O)F)C(N5CC4(CC4)c6c5cccc6)=O
SMILESCACTVS3.385Cc1n(CC(=O)N2CC3(CC3)c4ccccc24)c5c(F)c(Cl)ccc5c1Sc6cccc(C(O)=O)c6F
SMILESOpenEye OEToolkits1.9.2Cc1c(c2ccc(c(c2n1CC(=O)N3CC4(CC4)c5c3cccc5)F)Cl)Sc6cccc(c6F)C(=O)O
Canonical SMILESCACTVS3.385 Cc1n(CC(=O)N2CC3(CC3)c4ccccc24)c5c(F)c(Cl)ccc5c1Sc6cccc(C(O)=O)c6F
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(c2ccc(c(c2n1CC(=O)N3CC4(CC4)c5c3cccc5)F)Cl)Sc6cccc(c6F)C(=O)O
InChIInChI1.03 InChI=1S/C28H21ClF2N2O3S/c1-15-26(37-21-8-4-5-16(23(21)30)27(35)36)17-9-10-19(29)24(31)25(17)32(15)13-22(34)33-14-28(11-12-28)18-6-2-3-7-20(18)33/h2-10H,11-14H2,1H3,(H,35,36)
InChIKeyInChI1.03 YFALJJNRFPFPRE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 91936957
ChEMBL CHEMBL4117054