2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C17H15FN2O5S — CID 45268524

IUPAC2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCOc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1F
InChIInChI=1S/C17H15FN2O5S/c1-10-13(9-16(21)22)12-4-3-7-19-17(12)20(10)26(23,24)11-5-6-14(18)15(8-11)25-2/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyKLZALHRLXXRMDK-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.36
Rot. Bonds5

About 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 45268524) has the molecular formula C17H15FN2O5S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID45268524
Molecular FormulaC17H15FN2O5S
Molecular Weight378.38 g/mol
Exact Mass378.07
IUPAC Name2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCOc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1F
InChIInChI=1S/C17H15FN2O5S/c1-10-13(9-16(21)22)12-4-3-7-19-17(12)20(10)26(23,24)11-5-6-14(18)15(8-11)25-2/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyKLZALHRLXXRMDK-UHFFFAOYSA-N
XLogP2.36
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 45268524) is 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is COc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1F.
What is the InChIKey of 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is KLZALHRLXXRMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5S/c1-10-13(9-16(21)22)12-4-3-7-19-17(12)20(10)26(23,24)11-5-6-14(18)15(8-11)25-2/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 378.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 45268524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).