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

C16H13FN2O4S — CID 11573813

IUPAC2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c1-10-14(9-15(20)21)13-3-2-8-18-16(13)19(10)24(22,23)12-6-4-11(17)5-7-12/h2-8H,9H2,1H3,(H,20,21)
InChIKeyJBHRZVRCKVXBPZ-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.35
Rot. Bonds4

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

2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11573813) 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[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11573813
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c1-10-14(9-15(20)21)13-3-2-8-18-16(13)19(10)24(22,23)12-6-4-11(17)5-7-12/h2-8H,9H2,1H3,(H,20,21)
InChIKeyJBHRZVRCKVXBPZ-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[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11573813) is 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is JBHRZVRCKVXBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-10-14(9-15(20)21)13-3-2-8-18-16(13)19(10)24(22,23)12-6-4-11(17)5-7-12/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]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[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11573813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).