3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid

C11H8FNO3 — CID 170886871

IUPAC3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C11H8FNO3/c12-7-1-2-8-6(3-7)4-9(13-8)10(14)5-11(15)16/h1-4,13H,5H2,(H,15,16)
InChIKeyXGKNLUOKTWWGLE-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.96
Rot. Bonds3

About 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid

3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid (PubChem CID 170886871) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid
PubChem CID170886871
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Name3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C11H8FNO3/c12-7-1-2-8-6(3-7)4-9(13-8)10(14)5-11(15)16/h1-4,13H,5H2,(H,15,16)
InChIKeyXGKNLUOKTWWGLE-UHFFFAOYSA-N
XLogP1.96
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoro-1H-indol-2-yl)-2-hydroxyethanone
CID 146281441
2-chloro-1-(5-fluoro-1H-indol-2-yl)ethanone
CID 45081081
1-(5-fluoro-1H-indol-2-yl)-2-(methylamino)ethanone
CID 82396041
3-(5-methyl-1H-indol-2-yl)-3-oxopropanoic acid
CID 165356574
3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid
CID 170887093
3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid
CID 110834896
1-(5-fluoro-1H-indol-2-yl)-4-hydroxy-4-phenylbutan-1-one
CID 58125913
N-benzyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
CID 44666094
N-benzyl-5-fluoro-1H-indole-2-carboxamide;ethane
CID 144936015
3-cyclohexyl-1-(5-fluoro-1H-indol-2-yl)propan-1-one
CID 58125958
2-[(5-fluoro-1H-indole-2-carbonyl)-propylamino]acetic acid
CID 119205230
3-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-1H-indol-2-yl)propan-1-one
CID 58125888

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid (CID 170886871) is 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid is O=C(O)CC(=O)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid?
The InChIKey is XGKNLUOKTWWGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c12-7-1-2-8-6(3-7)4-9(13-8)10(14)5-11(15)16/h1-4,13H,5H2,(H,15,16).
What are the key properties of 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid?
3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid has a molecular weight of 221.19 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 170886871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).