2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid

C16H13FN2O4S — CID 69398601

IUPAC2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cnccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c1-10-13(8-16(20)21)14-9-18-7-6-15(14)19(10)24(22,23)12-4-2-11(17)3-5-12/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyFHDZVHHSFVRHJE-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.35
Rot. Bonds4

About 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid

2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 69398601) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid
PubChem CID69398601
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cnccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c1-10-13(8-16(20)21)14-9-18-7-6-15(14)19(10)24(22,23)12-4-2-11(17)3-5-12/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyFHDZVHHSFVRHJE-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid (CID 69398601) is 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cnccc2n1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid?
The InChIKey is FHDZVHHSFVRHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-10-13(8-16(20)21)14-9-18-7-6-15(14)19(10)24(22,23)12-4-2-11(17)3-5-12/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid?
2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 348.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 69398601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).