1-(4-ethylphenyl)sulfonylindole-5-carbonitrile

C17H14N2O2S — CID 46890868

IUPAC1-(4-ethylphenyl)sulfonylindole-5-carbonitrile
SMILESCCc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1
InChIInChI=1S/C17H14N2O2S/c1-2-13-3-6-16(7-4-13)22(20,21)19-10-9-15-11-14(12-18)5-8-17(15)19/h3-11H,2H2,1H3
InChIKeyHBTBVAXNKDIVOI-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.31
Rot. Bonds3

About 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile

1-(4-ethylphenyl)sulfonylindole-5-carbonitrile (PubChem CID 46890868) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfonylindole-5-carbonitrile
PubChem CID46890868
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name1-(4-ethylphenyl)sulfonylindole-5-carbonitrile
SMILESCCc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1
InChIInChI=1S/C17H14N2O2S/c1-2-13-3-6-16(7-4-13)22(20,21)19-10-9-15-11-14(12-18)5-8-17(15)19/h3-11H,2H2,1H3
InChIKeyHBTBVAXNKDIVOI-UHFFFAOYSA-N
XLogP3.31
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile
CID 118181439
magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide
CID 167547877
5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole
CID 175964877
1-(2-methylsulfonylethyl)indole-5-carbonitrile
CID 114015955
1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile
CID 107920167
7-ethylnaphthalene-2-carbonitrile
CID 134555002
2-methyl-4-[1-(4-methylphenyl)sulfonylindol-5-yl]butan-2-amine
CID 138685100
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
(4-ethylphenyl)sulfonylformonitrile
CID 117036973
6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole
CID 14882501
4-cyano-N-(4-ethylphenyl)-N-methylbenzenesulfonamide
CID 62001878

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile?
The IUPAC name of 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile (CID 46890868) is 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile.
What is the SMILES notation for 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile?
The canonical SMILES for 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile is CCc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile?
The InChIKey is HBTBVAXNKDIVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-2-13-3-6-16(7-4-13)22(20,21)19-10-9-15-11-14(12-18)5-8-17(15)19/h3-11H,2H2,1H3.
What are the key properties of 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile?
1-(4-ethylphenyl)sulfonylindole-5-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfonylindole-5-carbonitrile is sourced from PubChem (CID 46890868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).