3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid

C20H15FN2O4S2 — CID 58838251

IUPAC3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccncc3)s2)c2ccc(F)cc12
InChIInChI=1S/C20H15FN2O4S2/c21-15-2-3-17-16(11-15)14(1-5-19(24)25)12-23(17)29(26,27)20-6-4-18(28-20)13-7-9-22-10-8-13/h2-4,6-12H,1,5H2,(H,24,25)
InChIKeyVHQSREXNNMZVEV-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.16
Rot. Bonds6

About 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid

3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid (PubChem CID 58838251) has the molecular formula C20H15FN2O4S2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
PubChem CID58838251
Molecular FormulaC20H15FN2O4S2
Molecular Weight430.48 g/mol
Exact Mass430.05
IUPAC Name3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccncc3)s2)c2ccc(F)cc12
InChIInChI=1S/C20H15FN2O4S2/c21-15-2-3-17-16(11-15)14(1-5-19(24)25)12-23(17)29(26,27)20-6-4-18(28-20)13-7-9-22-10-8-13/h2-4,6-12H,1,5H2,(H,24,25)
InChIKeyVHQSREXNNMZVEV-UHFFFAOYSA-N
XLogP4.16
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic 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 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid (CID 58838251) is 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccncc3)s2)c2ccc(F)cc12.
What is the InChIKey of 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid?
The InChIKey is VHQSREXNNMZVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4S2/c21-15-2-3-17-16(11-15)14(1-5-19(24)25)12-23(17)29(26,27)20-6-4-18(28-20)13-7-9-22-10-8-13/h2-4,6-12H,1,5H2,(H,24,25).
What are the key properties of 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid?
3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid has a molecular weight of 430.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-(5-pyridin-4-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).