5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid

C10H8FNO4S — CID 2782729

IUPAC5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1cc(F)cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C10H8FNO4S/c1-17(15,16)8-4-6(11)2-5-3-7(10(13)14)12-9(5)8/h2-4,12H,1H3,(H,13,14)
InChIKeyWNCWFIMFLBFIRS-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.41
Rot. Bonds2

About 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid

5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid (PubChem CID 2782729) has the molecular formula C10H8FNO4S and a molecular weight of 257.24 g/mol. Its IUPAC name is 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid
PubChem CID2782729
Molecular FormulaC10H8FNO4S
Molecular Weight257.24 g/mol
Exact Mass257.02
IUPAC Name5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1cc(F)cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C10H8FNO4S/c1-17(15,16)8-4-6(11)2-5-3-7(10(13)14)12-9(5)8/h2-4,12H,1H3,(H,13,14)
InChIKeyWNCWFIMFLBFIRS-UHFFFAOYSA-N
XLogP1.41
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid (CID 2782729) is 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid is CS(=O)(=O)c1cc(F)cc2cc(C(=O)O)[nH]c12.
What is the InChIKey of 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid?
The InChIKey is WNCWFIMFLBFIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO4S/c1-17(15,16)8-4-6(11)2-5-3-7(10(13)14)12-9(5)8/h2-4,12H,1H3,(H,13,14).
What are the key properties of 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid?
5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 2782729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).