1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile

C19H18N2O2S — CID 58039094

IUPAC1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C19H18N2O2S/c1-4-21-18-11-13(2)5-10-16(18)17(12-20)19(21)14-6-8-15(9-7-14)24(3,22)23/h5-11H,4H2,1-3H3
InChIKeyPQEBRKKKYBKMET-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.91
Rot. Bonds3

About 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile

1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile (PubChem CID 58039094) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile
PubChem CID58039094
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C19H18N2O2S/c1-4-21-18-11-13(2)5-10-16(18)17(12-20)19(21)14-6-8-15(9-7-14)24(3,22)23/h5-11H,4H2,1-3H3
InChIKeyPQEBRKKKYBKMET-UHFFFAOYSA-N
XLogP3.91
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile (CID 58039094) is 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile is CCn1c(-c2ccc(S(C)(=O)=O)cc2)c(C#N)c2ccc(C)cc21.
What is the InChIKey of 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile?
The InChIKey is PQEBRKKKYBKMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-4-21-18-11-13(2)5-10-16(18)17(12-20)19(21)14-6-8-15(9-7-14)24(3,22)23/h5-11H,4H2,1-3H3.
What are the key properties of 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile?
1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile has a molecular weight of 338.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile is sourced from PubChem (CID 58039094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).