1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile

C16H14N2O2S — CID 70811927

IUPAC1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile
SMILESCc1cc2cc(C#N)ccc2n1S(=O)(=O)C1=CC=CCC1
InChIInChI=1S/C16H14N2O2S/c1-12-9-14-10-13(11-17)7-8-16(14)18(12)21(19,20)15-5-3-2-4-6-15/h2-3,5,7-10H,4,6H2,1H3
InChIKeyAPPFBSHQEOMILE-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.23
Rot. Bonds2

About 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile

1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile (PubChem CID 70811927) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile
PubChem CID70811927
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile
SMILESCc1cc2cc(C#N)ccc2n1S(=O)(=O)C1=CC=CCC1
InChIInChI=1S/C16H14N2O2S/c1-12-9-14-10-13(11-17)7-8-16(14)18(12)21(19,20)15-5-3-2-4-6-15/h2-3,5,7-10H,4,6H2,1H3
InChIKeyAPPFBSHQEOMILE-UHFFFAOYSA-N
XLogP3.23
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile?
The IUPAC name of 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile (CID 70811927) is 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile is Cc1cc2cc(C#N)ccc2n1S(=O)(=O)C1=CC=CCC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile?
The InChIKey is APPFBSHQEOMILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-12-9-14-10-13(11-17)7-8-16(14)18(12)21(19,20)15-5-3-2-4-6-15/h2-3,5,7-10H,4,6H2,1H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile?
1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-ylsulfonyl-2-methylindole-5-carbonitrile is sourced from PubChem (CID 70811927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).