9MV

4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid

Created:2017-05-19
Last modified:  2017-07-05

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count59
Aromatic Bond Count17
2D diagram of 9MV
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Chemical Component Summary

Name4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
Systematic Name (OpenEye OEToolkits)4-[(5-bromanyl-2-oxidanylidene-1'-thiophen-2-ylsulfonyl-spiro[indole-3,4'-piperidine]-1-yl)methyl]benzoic acid
FormulaC24 H21 Br N2 O5 S2
Molecular Weight561.468
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C13(CCN(CC1)S(c2cccs2)(=O)=O)C(N(c4c3cc(Br)cc4)Cc5ccc(cc5)C(=O)O)=O
SMILESCACTVS3.385OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4sccc4)c5cc(Br)ccc25)cc1
SMILESOpenEye OEToolkits2.0.6c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br
Canonical SMILESCACTVS3.385 OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4sccc4)c5cc(Br)ccc25)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br
InChIInChI1.03 InChI=1S/C24H21BrN2O5S2/c25-18-7-8-20-19(14-18)24(9-11-26(12-10-24)34(31,32)21-2-1-13-33-21)23(30)27(20)15-16-3-5-17(6-4-16)22(28)29/h1-8,13-14H,9-12,15H2,(H,28,29)
InChIKeyInChI1.03 GNPZBVGDUWGWDJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 126962400