1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid

C16H13FN2O4S — CID 22504359

IUPAC1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCS(=O)(=O)c1cnc2c(c1)cc(C(=O)O)n2Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c1-24(22,23)13-6-11-7-14(16(20)21)19(15(11)18-8-13)9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3,(H,20,21)
InChIKeyRQAJRZJXFIGXNE-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.33
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid

1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22504359) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID22504359
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCS(=O)(=O)c1cnc2c(c1)cc(C(=O)O)n2Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c1-24(22,23)13-6-11-7-14(16(20)21)19(15(11)18-8-13)9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3,(H,20,21)
InChIKeyRQAJRZJXFIGXNE-UHFFFAOYSA-N
XLogP2.33
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 22504359) is 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid is CS(=O)(=O)c1cnc2c(c1)cc(C(=O)O)n2Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is RQAJRZJXFIGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-24(22,23)13-6-11-7-14(16(20)21)19(15(11)18-8-13)9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22504359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).