2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid

C17H14FNO4S — CID 135285731

IUPAC2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2c[nH]c3cc(F)ccc23)cc1CC(=O)O
InChIInChI=1S/C17H14FNO4S/c1-24(22,23)16-5-2-10(6-11(16)7-17(20)21)14-9-19-15-8-12(18)3-4-13(14)15/h2-6,8-9,19H,7H2,1H3,(H,20,21)
InChIKeyASOFXXMWLNIQSS-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.00
Rot. Bonds4

About 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid

2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid (PubChem CID 135285731) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid
PubChem CID135285731
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2c[nH]c3cc(F)ccc23)cc1CC(=O)O
InChIInChI=1S/C17H14FNO4S/c1-24(22,23)16-5-2-10(6-11(16)7-17(20)21)14-9-19-15-8-12(18)3-4-13(14)15/h2-6,8-9,19H,7H2,1H3,(H,20,21)
InChIKeyASOFXXMWLNIQSS-UHFFFAOYSA-N
XLogP3.00
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid?
The IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid (CID 135285731) is 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid?
The canonical SMILES for 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid is CS(=O)(=O)c1ccc(-c2c[nH]c3cc(F)ccc23)cc1CC(=O)O.
What is the InChIKey of 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid?
The InChIKey is ASOFXXMWLNIQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S/c1-24(22,23)16-5-2-10(6-11(16)7-17(20)21)14-9-19-15-8-12(18)3-4-13(14)15/h2-6,8-9,19H,7H2,1H3,(H,20,21).
What are the key properties of 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid?
2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid has a molecular weight of 347.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid is sourced from PubChem (CID 135285731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).