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

C17H15FN2O4S — CID 11624717

IUPAC2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1F
InChIInChI=1S/C17H15FN2O4S/c1-10-5-6-12(8-15(10)18)25(23,24)20-11(2)14(9-16(21)22)13-4-3-7-19-17(13)20/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyUODPWJGIGBXJAM-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.66
Rot. Bonds4

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

2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11624717) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11624717
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1F
InChIInChI=1S/C17H15FN2O4S/c1-10-5-6-12(8-15(10)18)25(23,24)20-11(2)14(9-16(21)22)13-4-3-7-19-17(13)20/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyUODPWJGIGBXJAM-UHFFFAOYSA-N
XLogP2.66
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11624717) is 2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1F.
What is the InChIKey of 2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is UODPWJGIGBXJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c1-10-5-6-12(8-15(10)18)25(23,24)20-11(2)14(9-16(21)22)13-4-3-7-19-17(13)20/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 362.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11624717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).