(1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid

C19H15NO4 — CID 58586242

IUPAC(1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccccc32)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H15NO4/c1-19(2)13-9-10(18(22)23)7-8-11(13)16(24-19)15-12-5-3-4-6-14(12)20-17(15)21/h3-9H,1-2H3,(H,20,21)(H,22,23)/b16-15+
InChIKeyXUZRGARUYWPGNN-FOCLMDBBSA-N
MW321.33 g/mol
LogP3.47
Rot. Bonds1

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

(1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid (PubChem CID 58586242) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is (1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid
PubChem CID58586242
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name(1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccccc32)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H15NO4/c1-19(2)13-9-10(18(22)23)7-8-11(13)16(24-19)15-12-5-3-4-6-14(12)20-17(15)21/h3-9H,1-2H3,(H,20,21)(H,22,23)/b16-15+
InChIKeyXUZRGARUYWPGNN-FOCLMDBBSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.47
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)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid?
The IUPAC name of (1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid (CID 58586242) is (1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for (1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid?
The canonical SMILES for (1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid is CC1(C)O/C(=C2/C(=O)Nc3ccccc32)c2ccc(C(=O)O)cc21.
What is the InChIKey of (1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid?
The InChIKey is XUZRGARUYWPGNN-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H15NO4/c1-19(2)13-9-10(18(22)23)7-8-11(13)16(24-19)15-12-5-3-4-6-14(12)20-17(15)21/h3-9H,1-2H3,(H,20,21)(H,22,23)/b16-15+.
What are the key properties of (1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid?
(1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3,3-dimethyl-1-(2-oxo-1H-indol-3-ylidene)-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 58586242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).