5X2

3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide

Created: 2015-12-17
Last modified:  2016-03-02

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count62
Aromatic Bond Count22
2D diagram of 5X2
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Chemical Component Summary

Name3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
Systematic Name (OpenEye OEToolkits)3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
FormulaC26 H25 Cl N2 O4 S
Molecular Weight497.006
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl
SMILESOpenEye OEToolkits2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3[nH]c2C(=O)NS(=O)(=O)c4ccccc4
Canonical SMILESCACTVS3.385 Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3[nH]c2C(=O)NS(=O)(=O)c4ccccc4
InChIInChI1.03 InChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)
InChIKeyInChI1.03 SMGRUAFEHILHHU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3785312
PubChem 90083030
ChEMBL CHEMBL3785312