2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid

C25H19FN2O4S — CID 25222169

IUPAC2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(C#N)cn2c1Cc1ccccc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19FN2O4S/c1-16-21(13-25(29)30)22-11-6-17(14-27)15-28(22)23(16)12-18-4-2-3-5-24(18)33(31,32)20-9-7-19(26)8-10-20/h2-11,15H,12-13H2,1H3,(H,29,30)
InChIKeyJIXQVSLKVVBVFL-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.31
Rot. Bonds6

About 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid

2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid (PubChem CID 25222169) has the molecular formula C25H19FN2O4S and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid
PubChem CID25222169
Molecular FormulaC25H19FN2O4S
Molecular Weight462.50 g/mol
Exact Mass462.10
IUPAC Name2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(C#N)cn2c1Cc1ccccc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19FN2O4S/c1-16-21(13-25(29)30)22-11-6-17(14-27)15-28(22)23(16)12-18-4-2-3-5-24(18)33(31,32)20-9-7-19(26)8-10-20/h2-11,15H,12-13H2,1H3,(H,29,30)
InChIKeyJIXQVSLKVVBVFL-UHFFFAOYSA-N
XLogP4.31
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid 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 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid (CID 25222169) is 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(C#N)cn2c1Cc1ccccc1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid?
The InChIKey is JIXQVSLKVVBVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4S/c1-16-21(13-25(29)30)22-11-6-17(14-27)15-28(22)23(16)12-18-4-2-3-5-24(18)33(31,32)20-9-7-19(26)8-10-20/h2-11,15H,12-13H2,1H3,(H,29,30).
What are the key properties of 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid?
2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid has a molecular weight of 462.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 25222169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).