1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile

C27H22FN3O3S — CID 91449696

IUPAC1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile
SMILESCS(=O)(=O)c1ccccc1-c1cccc(F)c1N1CCCC(n2ccc3ccc(C#N)cc32)C1=O
InChIInChI=1S/C27H22FN3O3S/c1-35(33,34)25-10-3-2-6-20(25)21-7-4-8-22(28)26(21)31-14-5-9-23(27(31)32)30-15-13-19-12-11-18(17-29)16-24(19)30/h2-4,6-8,10-13,15-16,23H,5,9,14H2,1H3
InChIKeyBVCBOUPHTXVFJN-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.09
Rot. Bonds4

About 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile

1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile (PubChem CID 91449696) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile
PubChem CID91449696
Molecular FormulaC27H22FN3O3S
Molecular Weight487.56 g/mol
Exact Mass487.14
IUPAC Name1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile
SMILESCS(=O)(=O)c1ccccc1-c1cccc(F)c1N1CCCC(n2ccc3ccc(C#N)cc32)C1=O
InChIInChI=1S/C27H22FN3O3S/c1-35(33,34)25-10-3-2-6-20(25)21-7-4-8-22(28)26(21)31-14-5-9-23(27(31)32)30-15-13-19-12-11-18(17-29)16-24(19)30/h2-4,6-8,10-13,15-16,23H,5,9,14H2,1H3
InChIKeyBVCBOUPHTXVFJN-UHFFFAOYSA-N
XLogP5.09
TPSA83.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile?
The IUPAC name of 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile (CID 91449696) is 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile.
What is the SMILES notation for 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile?
The canonical SMILES for 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile is CS(=O)(=O)c1ccccc1-c1cccc(F)c1N1CCCC(n2ccc3ccc(C#N)cc32)C1=O.
What is the InChIKey of 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile?
The InChIKey is BVCBOUPHTXVFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-35(33,34)25-10-3-2-6-20(25)21-7-4-8-22(28)26(21)31-14-5-9-23(27(31)32)30-15-13-19-12-11-18(17-29)16-24(19)30/h2-4,6-8,10-13,15-16,23H,5,9,14H2,1H3.
What are the key properties of 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile?
1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile has a molecular weight of 487.56 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile is sourced from PubChem (CID 91449696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).