4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid

C16H11NO3 — CID 2365267

IUPAC4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid
SMILESO=C1Nc2ccccc2/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11NO3/c18-15-13(12-3-1-2-4-14(12)17-15)9-10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+
InChIKeyYILTUWKDVMACDH-UKTHLTGXSA-N
MW265.27 g/mol
LogP2.88
Rot. Bonds2

About 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid

4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid (PubChem CID 2365267) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid
PubChem CID2365267
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid
SMILESO=C1Nc2ccccc2/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11NO3/c18-15-13(12-3-1-2-4-14(12)17-15)9-10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+
InChIKeyYILTUWKDVMACDH-UKTHLTGXSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic 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 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid (CID 2365267) is 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid is O=C1Nc2ccccc2/C1=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid?
The InChIKey is YILTUWKDVMACDH-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H11NO3/c18-15-13(12-3-1-2-4-14(12)17-15)9-10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+.
What are the key properties of 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid?
4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid has a molecular weight of 265.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]benzoic acid is sourced from PubChem (CID 2365267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).