1-(benzenesulfonyl)-2-methylindole-6-carbonitrile

C16H12N2O2S — CID 170985237

IUPAC1-(benzenesulfonyl)-2-methylindole-6-carbonitrile
SMILESCc1cc2ccc(C#N)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c1-12-9-14-8-7-13(11-17)10-16(14)18(12)21(19,20)15-5-3-2-4-6-15/h2-10H,1H3
InChIKeyPWMAGVMZIMVXCG-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.06
Rot. Bonds2

About 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile

1-(benzenesulfonyl)-2-methylindole-6-carbonitrile (PubChem CID 170985237) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methylindole-6-carbonitrile
PubChem CID170985237
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name1-(benzenesulfonyl)-2-methylindole-6-carbonitrile
SMILESCc1cc2ccc(C#N)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c1-12-9-14-8-7-13(11-17)10-16(14)18(12)21(19,20)15-5-3-2-4-6-15/h2-10H,1H3
InChIKeyPWMAGVMZIMVXCG-UHFFFAOYSA-N
XLogP3.06
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
CID 126608454
2,6-dimethyl-1-(4-methylphenyl)sulfonylindole
CID 10709284
1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile
CID 89395225
1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
CID 139071665
3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile
CID 126608417
1-cyclopropyl-2-methylindole-6-carbonitrile
CID 115020693
1-(benzenesulfonyl)-2-(2-methylphenyl)indole
CID 173032867
6-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 138983532
1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile
CID 70811927
CID 88588324
CID 88588324
1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile
CID 137369381
1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde
CID 166815364

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile (CID 170985237) is 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile is Cc1cc2ccc(C#N)cc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile?
The InChIKey is PWMAGVMZIMVXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-12-9-14-8-7-13(11-17)10-16(14)18(12)21(19,20)15-5-3-2-4-6-15/h2-10H,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile?
1-(benzenesulfonyl)-2-methylindole-6-carbonitrile has a molecular weight of 296.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methylindole-6-carbonitrile is sourced from PubChem (CID 170985237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).