(1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid

C17H10FNO4 — CID 58586290

IUPAC(1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid
SMILESO=C1Nc2cc(F)ccc2/C1=C1\OCc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H10FNO4/c18-10-2-4-12-13(6-10)19-16(20)14(12)15-11-3-1-8(17(21)22)5-9(11)7-23-15/h1-6H,7H2,(H,19,20)(H,21,22)/b15-14+
InChIKeyGQHGHLNMYZZUKE-CCEZHUSRSA-N
MW311.27 g/mol
LogP2.87
Rot. Bonds1

About (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid

(1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid (PubChem CID 58586290) has the molecular formula C17H10FNO4 and a molecular weight of 311.27 g/mol. Its IUPAC name is (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid
PubChem CID58586290
Molecular FormulaC17H10FNO4
Molecular Weight311.27 g/mol
Exact Mass311.06
IUPAC Name(1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid
SMILESO=C1Nc2cc(F)ccc2/C1=C1\OCc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H10FNO4/c18-10-2-4-12-13(6-10)19-16(20)14(12)15-11-3-1-8(17(21)22)5-9(11)7-23-15/h1-6H,7H2,(H,19,20)(H,21,22)/b15-14+
InChIKeyGQHGHLNMYZZUKE-CCEZHUSRSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid?
The IUPAC name of (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid (CID 58586290) is (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid?
The canonical SMILES for (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid is O=C1Nc2cc(F)ccc2/C1=C1\OCc2cc(C(=O)O)ccc21.
What is the InChIKey of (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid?
The InChIKey is GQHGHLNMYZZUKE-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H10FNO4/c18-10-2-4-12-13(6-10)19-16(20)14(12)15-11-3-1-8(17(21)22)5-9(11)7-23-15/h1-6H,7H2,(H,19,20)(H,21,22)/b15-14+.
What are the key properties of (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid?
(1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid has a molecular weight of 311.27 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(6-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 58586290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).