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

C17H14N2O2S — CID 686828

IUPAC2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile
SMILESCn1c(CS(=O)(=O)c2ccccc2)c(C#N)c2ccccc21
InChIInChI=1S/C17H14N2O2S/c1-19-16-10-6-5-9-14(16)15(11-18)17(19)12-22(20,21)13-7-3-2-4-8-13/h2-10H,12H2,1H3
InChIKeyXTVWZQBZIMXNRF-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.02
Rot. Bonds3

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

2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile (PubChem CID 686828) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile
PubChem CID686828
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile
SMILESCn1c(CS(=O)(=O)c2ccccc2)c(C#N)c2ccccc21
InChIInChI=1S/C17H14N2O2S/c1-19-16-10-6-5-9-14(16)15(11-18)17(19)12-22(20,21)13-7-3-2-4-8-13/h2-10H,12H2,1H3
InChIKeyXTVWZQBZIMXNRF-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile (CID 686828) is 2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile is Cn1c(CS(=O)(=O)c2ccccc2)c(C#N)c2ccccc21.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile?
The InChIKey is XTVWZQBZIMXNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-19-16-10-6-5-9-14(16)15(11-18)17(19)12-22(20,21)13-7-3-2-4-8-13/h2-10H,12H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile?
2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-methylindole-3-carbonitrile is sourced from PubChem (CID 686828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).