2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C16H11F3N2O4S — CID 11516530

IUPAC2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H11F3N2O4S/c1-8-10(7-13(22)23)9-3-2-6-20-16(9)21(8)26(24,25)12-5-4-11(17)14(18)15(12)19/h2-6H,7H2,1H3,(H,22,23)
InChIKeyYILPSOCZCPXPKQ-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.63
Rot. Bonds4

About 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11516530) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11516530
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H11F3N2O4S/c1-8-10(7-13(22)23)9-3-2-6-20-16(9)21(8)26(24,25)12-5-4-11(17)14(18)15(12)19/h2-6H,7H2,1H3,(H,22,23)
InChIKeyYILPSOCZCPXPKQ-UHFFFAOYSA-N
XLogP2.63
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11516530) is 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is YILPSOCZCPXPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-8-10(7-13(22)23)9-3-2-6-20-16(9)21(8)26(24,25)12-5-4-11(17)14(18)15(12)19/h2-6H,7H2,1H3,(H,22,23).
What are the key properties of 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 384.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11516530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).