1-(2-methylsulfonylethyl)indole-5-carbonitrile

C12H12N2O2S — CID 114015955

IUPAC1-(2-methylsulfonylethyl)indole-5-carbonitrile
SMILESCS(=O)(=O)CCn1ccc2cc(C#N)ccc21
InChIInChI=1S/C12H12N2O2S/c1-17(15,16)7-6-14-5-4-11-8-10(9-13)2-3-12(11)14/h2-5,8H,6-7H2,1H3
InChIKeyOBGINTWQFRAKMC-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.56
Rot. Bonds3

About 1-(2-methylsulfonylethyl)indole-5-carbonitrile

1-(2-methylsulfonylethyl)indole-5-carbonitrile (PubChem CID 114015955) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)indole-5-carbonitrile
PubChem CID114015955
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-(2-methylsulfonylethyl)indole-5-carbonitrile
SMILESCS(=O)(=O)CCn1ccc2cc(C#N)ccc21
InChIInChI=1S/C12H12N2O2S/c1-17(15,16)7-6-14-5-4-11-8-10(9-13)2-3-12(11)14/h2-5,8H,6-7H2,1H3
InChIKeyOBGINTWQFRAKMC-UHFFFAOYSA-N
XLogP1.56
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile
CID 107920167
1-(3-oxobutyl)indole-5-carbonitrile
CID 107919976
1-(4-oxopentyl)indole-5-carbonitrile
CID 107919956
1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
CID 114015947
1-(2-propylsulfonylethyl)indole-6-carbonitrile
CID 107917116
1-(2-propan-2-ylsulfanylethyl)indole-5-carbonitrile
CID 114268853
1-(2-methylsulfonylethyl)indole-5-carbothioamide
CID 114016002
1-[2-(2-methylpropoxy)ethyl]indole-5-carbonitrile
CID 107920442
(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid
CID 107919718
1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038
6-bromo-1-(2-methylsulfonylethyl)indole
CID 116621937
3-(5-cyanoindol-1-yl)-2-methylpropanamide
CID 107920443

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)indole-5-carbonitrile?
The IUPAC name of 1-(2-methylsulfonylethyl)indole-5-carbonitrile (CID 114015955) is 1-(2-methylsulfonylethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-(2-methylsulfonylethyl)indole-5-carbonitrile?
The canonical SMILES for 1-(2-methylsulfonylethyl)indole-5-carbonitrile is CS(=O)(=O)CCn1ccc2cc(C#N)ccc21.
What is the InChIKey of 1-(2-methylsulfonylethyl)indole-5-carbonitrile?
The InChIKey is OBGINTWQFRAKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-17(15,16)7-6-14-5-4-11-8-10(9-13)2-3-12(11)14/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(2-methylsulfonylethyl)indole-5-carbonitrile?
1-(2-methylsulfonylethyl)indole-5-carbonitrile has a molecular weight of 248.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)indole-5-carbonitrile is sourced from PubChem (CID 114015955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).