1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid

C15H12N2O4S — CID 21110052

IUPAC1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2cc(C(=O)O)c3cccnc32)cc1
InChIInChI=1S/C15H12N2O4S/c1-22(20,21)11-6-4-10(5-7-11)17-9-13(15(18)19)12-3-2-8-16-14(12)17/h2-9H,1H3,(H,18,19)
InChIKeyOUBFCUSLTDMDAM-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.13
Rot. Bonds3

About 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid

1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 21110052) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID21110052
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2cc(C(=O)O)c3cccnc32)cc1
InChIInChI=1S/C15H12N2O4S/c1-22(20,21)11-6-4-10(5-7-11)17-9-13(15(18)19)12-3-2-8-16-14(12)17/h2-9H,1H3,(H,18,19)
InChIKeyOUBFCUSLTDMDAM-UHFFFAOYSA-N
XLogP2.13
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 21110052) is 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid is CS(=O)(=O)c1ccc(-n2cc(C(=O)O)c3cccnc32)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is OUBFCUSLTDMDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-22(20,21)11-6-4-10(5-7-11)17-9-13(15(18)19)12-3-2-8-16-14(12)17/h2-9H,1H3,(H,18,19).
What are the key properties of 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 21110052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).