1-(benzenesulfonyl)-2-methylindole-3-carbonitrile

C32H24N4O4S2 — CID 139071665

IUPAC1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1S(=O)(=O)c1ccccc1.Cc1c(C#N)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C16H12N2O2S/c2*1-12-15(11-17)14-9-5-6-10-16(14)18(12)21(19,20)13-7-3-2-4-8-13/h2*2-10H,1H3
InChIKeyKJTDZWWTXXHDMW-UHFFFAOYSA-N
MW592.70 g/mol
LogP6.12
Rot. Bonds4

About 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile

1-(benzenesulfonyl)-2-methylindole-3-carbonitrile (PubChem CID 139071665) has the molecular formula C32H24N4O4S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
PubChem CID139071665
Molecular FormulaC32H24N4O4S2
Molecular Weight592.70 g/mol
Exact Mass592.12
IUPAC Name1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1S(=O)(=O)c1ccccc1.Cc1c(C#N)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C16H12N2O2S/c2*1-12-15(11-17)14-9-5-6-10-16(14)18(12)21(19,20)13-7-3-2-4-8-13/h2*2-10H,1H3
InChIKeyKJTDZWWTXXHDMW-UHFFFAOYSA-N
XLogP6.12
TPSA125.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile
CID 86057348
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
1-(benzenesulfonyl)-3-bromo-2,6-dimethylindole-5-carbonitrile
CID 137369381
1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate
CID 143275089
1-(benzenesulfonyl)-2-methylindole-6-carbonitrile
CID 170985237
2-(3-cyano-2-methylindol-1-yl)acetate
CID 6957155
1-(benzenesulfonyl)-2-ethenyl-3-methylindole
CID 53243035
(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
CID 10427309
[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
CID 10452101
1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole
CID 102127844
1-(benzenesulfonyl)-2-chloro-3-ethylindole
CID 14416105

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile (CID 139071665) is 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile is Cc1c(C#N)c2ccccc2n1S(=O)(=O)c1ccccc1.Cc1c(C#N)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile?
The InChIKey is KJTDZWWTXXHDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N2O2S/c2*1-12-15(11-17)14-9-5-6-10-16(14)18(12)21(19,20)13-7-3-2-4-8-13/h2*2-10H,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile?
1-(benzenesulfonyl)-2-methylindole-3-carbonitrile has a molecular weight of 592.70 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methylindole-3-carbonitrile is sourced from PubChem (CID 139071665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).