N-(1H-indol-5-yl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 223443
• Molecular Formular: C15H12N2O4
• Molecular Mass: 284.26678
• Monoisotopic Mass: 284.07970687
• SMILES: c1(cc(=O)c(co1)OC)C(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H12N2O4/c1-20-14-8-21-13(7-12(14)18)15(19)17-10-2-3-11-9(6-10)4-5-16-11/h2-8,16H,1H3,(H,17,19)
• InChIKey: SZEPNTJNMUMQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-5-methoxy-4-oxopyran-2-carboxamide

Database IDs

• PubChem SID: 164279353
• PubChem CID: 49652230

CALCULATED PROPERTIES

• Acid pKa: 12.353727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.617873
• LogD (pH = 7.4): 1.6178684
• Log P: 1.617873
• Molar Refractivity: 79.3232 cm^3
• Polarizability: 29.863094 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds