3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid

C17H14FNO5S — CID 162695262

IUPAC3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
SMILESCOc1cccc2c1c(F)c(C(=O)O)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H14FNO5S/c1-10-6-8-11(9-7-10)25(22,23)19-12-4-3-5-13(24-2)14(12)15(18)16(19)17(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyUYMAFBQYTXYFSQ-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.03
Rot. Bonds4

About 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid

3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid (PubChem CID 162695262) has the molecular formula C17H14FNO5S and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
PubChem CID162695262
Molecular FormulaC17H14FNO5S
Molecular Weight363.37 g/mol
Exact Mass363.06
IUPAC Name3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
SMILESCOc1cccc2c1c(F)c(C(=O)O)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H14FNO5S/c1-10-6-8-11(9-7-10)25(22,23)19-12-4-3-5-13(24-2)14(12)15(18)16(19)17(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyUYMAFBQYTXYFSQ-UHFFFAOYSA-N
XLogP3.03
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid (CID 162695262) is 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid is COc1cccc2c1c(F)c(C(=O)O)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
The InChIKey is UYMAFBQYTXYFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5S/c1-10-6-8-11(9-7-10)25(22,23)19-12-4-3-5-13(24-2)14(12)15(18)16(19)17(20)21/h3-9H,1-2H3,(H,20,21).
What are the key properties of 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid is sourced from PubChem (CID 162695262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).