2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid

C17H15NO4S — CID 24863521

IUPAC2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid
SMILESCS(=O)(=O)n1cc(-c2cccc(CC(=O)O)c2)c2ccccc21
InChIInChI=1S/C17H15NO4S/c1-23(21,22)18-11-15(14-7-2-3-8-16(14)18)13-6-4-5-12(9-13)10-17(19)20/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyIAQPOPVBAUITQW-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.74
Rot. Bonds4

About 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid

2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid (PubChem CID 24863521) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid
PubChem CID24863521
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid
SMILESCS(=O)(=O)n1cc(-c2cccc(CC(=O)O)c2)c2ccccc21
InChIInChI=1S/C17H15NO4S/c1-23(21,22)18-11-15(14-7-2-3-8-16(14)18)13-6-4-5-12(9-13)10-17(19)20/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyIAQPOPVBAUITQW-UHFFFAOYSA-N
XLogP2.74
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid (CID 24863521) is 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid is CS(=O)(=O)n1cc(-c2cccc(CC(=O)O)c2)c2ccccc21.
What is the InChIKey of 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid?
The InChIKey is IAQPOPVBAUITQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-23(21,22)18-11-15(14-7-2-3-8-16(14)18)13-6-4-5-12(9-13)10-17(19)20/h2-9,11H,10H2,1H3,(H,19,20).
What are the key properties of 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid?
2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid has a molecular weight of 329.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylsulfonylindol-3-yl)phenyl]acetic acid is sourced from PubChem (CID 24863521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).