2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid

C18H12FNO4 — CID 10405377

IUPAC2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid
SMILESO=C(O)CC1O/C(=C2/C(=O)Nc3cc(F)ccc32)c2ccccc21
InChIInChI=1S/C18H12FNO4/c19-9-5-6-12-13(7-9)20-18(23)16(12)17-11-4-2-1-3-10(11)14(24-17)8-15(21)22/h1-7,14H,8H2,(H,20,23)(H,21,22)/b17-16+
InChIKeyVLPMBAFPFZTPEB-WUKNDPDISA-N
MW325.30 g/mol
LogP3.19
Rot. Bonds2

About 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid

2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid (PubChem CID 10405377) has the molecular formula C18H12FNO4 and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid
PubChem CID10405377
Molecular FormulaC18H12FNO4
Molecular Weight325.30 g/mol
Exact Mass325.08
IUPAC Name2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid
SMILESO=C(O)CC1O/C(=C2/C(=O)Nc3cc(F)ccc32)c2ccccc21
InChIInChI=1S/C18H12FNO4/c19-9-5-6-12-13(7-9)20-18(23)16(12)17-11-4-2-1-3-10(11)14(24-17)8-15(21)22/h1-7,14H,8H2,(H,20,23)(H,21,22)/b17-16+
InChIKeyVLPMBAFPFZTPEB-WUKNDPDISA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid (CID 10405377) is 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid is O=C(O)CC1O/C(=C2/C(=O)Nc3cc(F)ccc32)c2ccccc21.
What is the InChIKey of 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid?
The InChIKey is VLPMBAFPFZTPEB-WUKNDPDISA-N. The full InChI is InChI=1S/C18H12FNO4/c19-9-5-6-12-13(7-9)20-18(23)16(12)17-11-4-2-1-3-10(11)14(24-17)8-15(21)22/h1-7,14H,8H2,(H,20,23)(H,21,22)/b17-16+.
What are the key properties of 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid?
2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid has a molecular weight of 325.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid is sourced from PubChem (CID 10405377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).