2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid

C16H12FNO4 — CID 175774729

IUPAC2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)c1cc(-c2c[nH]c3c(F)cccc23)co1
InChIInChI=1S/C16H12FNO4/c17-13-3-1-2-10-12(7-18-15(10)13)9-6-14(22-8-9)11(4-5-19)16(20)21/h1-3,5-8,11,18H,4H2,(H,20,21)
InChIKeyHFJZKFQANPVCHU-UHFFFAOYSA-N
MW301.27 g/mol
LogP3.32
Rot. Bonds5

About 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid

2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid (PubChem CID 175774729) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid
PubChem CID175774729
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)c1cc(-c2c[nH]c3c(F)cccc23)co1
InChIInChI=1S/C16H12FNO4/c17-13-3-1-2-10-12(7-18-15(10)13)9-6-14(22-8-9)11(4-5-19)16(20)21/h1-3,5-8,11,18H,4H2,(H,20,21)
InChIKeyHFJZKFQANPVCHU-UHFFFAOYSA-N
XLogP3.32
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid?
The IUPAC name of 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid (CID 175774729) is 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid is O=CCC(C(=O)O)c1cc(-c2c[nH]c3c(F)cccc23)co1.
What is the InChIKey of 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid?
The InChIKey is HFJZKFQANPVCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4/c17-13-3-1-2-10-12(7-18-15(10)13)9-6-14(22-8-9)11(4-5-19)16(20)21/h1-3,5-8,11,18H,4H2,(H,20,21).
What are the key properties of 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid?
2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid has a molecular weight of 301.27 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-fluoro-1H-indol-3-yl)furan-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 175774729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).