IW8

1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide

Created:2014-06-17
Last modified:  2015-05-20

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count65
Aromatic Bond Count16
2D diagram of IW8

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Chemical Component Summary

Name1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)1-(5-bromanyl-1-ethanoyl-indol-6-yl)sulfonyl-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide
FormulaC25 H28 Br N3 O4 S
Molecular Weight546.477
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c2cc1n(C(=O)C)ccc1cc2Br)N4CCC(C(=O)N(c3cc(ccc3)C)CC)CC4
SMILESCACTVS3.385CCN(C(=O)C1CCN(CC1)[S](=O)(=O)c2cc3n(ccc3cc2Br)C(C)=O)c4cccc(C)c4
SMILESOpenEye OEToolkits1.9.2CCN(c1cccc(c1)C)C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(ccn4C(=O)C)cc3Br
Canonical SMILESCACTVS3.385 CCN(C(=O)C1CCN(CC1)[S](=O)(=O)c2cc3n(ccc3cc2Br)C(C)=O)c4cccc(C)c4
Canonical SMILESOpenEye OEToolkits1.9.2 CCN(c1cccc(c1)C)C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(ccn4C(=O)C)cc3Br
InChIInChI1.03 InChI=1S/C25H28BrN3O4S/c1-4-28(21-7-5-6-17(2)14-21)25(31)19-8-11-27(12-9-19)34(32,33)24-16-23-20(15-22(24)26)10-13-29(23)18(3)30/h5-7,10,13-16,19H,4,8-9,11-12H2,1-3H3
InChIKeyInChI1.03 PCDHUAUNNCKKQB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 91757956