3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid

C12H9FN2O2 — CID 123798943

IUPAC3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid
SMILESN#Cc1ccc(F)c2c(CCC(=O)O)c[nH]c12
InChIInChI=1S/C12H9FN2O2/c13-9-3-1-7(5-14)12-11(9)8(6-15-12)2-4-10(16)17/h1,3,6,15H,2,4H2,(H,16,17)
InChIKeyTUZMBQITQZHAFA-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.20
Rot. Bonds3

About 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid

3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 123798943) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID123798943
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid
SMILESN#Cc1ccc(F)c2c(CCC(=O)O)c[nH]c12
InChIInChI=1S/C12H9FN2O2/c13-9-3-1-7(5-14)12-11(9)8(6-15-12)2-4-10(16)17/h1,3,6,15H,2,4H2,(H,16,17)
InChIKeyTUZMBQITQZHAFA-UHFFFAOYSA-N
XLogP2.20
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
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2-(4-cyano-3-fluoro-2-methylphenyl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid (CID 123798943) is 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid is N#Cc1ccc(F)c2c(CCC(=O)O)c[nH]c12.
What is the InChIKey of 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is TUZMBQITQZHAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c13-9-3-1-7(5-14)12-11(9)8(6-15-12)2-4-10(16)17/h1,3,6,15H,2,4H2,(H,16,17).
What are the key properties of 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid?
3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 232.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 123798943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).