3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid

C12H13FN2O2 — CID 84798035

IUPAC3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc2ncc(F)cc2n1C
InChIInChI=1S/C12H13FN2O2/c1-7(3-12(16)17)10-5-9-11(15(10)2)4-8(13)6-14-9/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyWKBCLGKWJMSHDB-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.29
Rot. Bonds3

About 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid

3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid (PubChem CID 84798035) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid
PubChem CID84798035
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc2ncc(F)cc2n1C
InChIInChI=1S/C12H13FN2O2/c1-7(3-12(16)17)10-5-9-11(15(10)2)4-8(13)6-14-9/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyWKBCLGKWJMSHDB-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid?
The IUPAC name of 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid (CID 84798035) is 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid.
What is the SMILES notation for 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid?
The canonical SMILES for 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid is CC(CC(=O)O)c1cc2ncc(F)cc2n1C.
What is the InChIKey of 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid?
The InChIKey is WKBCLGKWJMSHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-7(3-12(16)17)10-5-9-11(15(10)2)4-8(13)6-14-9/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid?
3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid has a molecular weight of 236.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1-methylpyrrolo[3,2-b]pyridin-2-yl)butanoic acid is sourced from PubChem (CID 84798035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).