2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1H-indol-5-yl)acetamide

• ChemBase ID: 218698
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H20N2O5/c1-12-15-5-7-18(27-2)21(28-3)20(15)29-22(26)16(12)11-19(25)24-14-4-6-17-13(10-14)8-9-23-17/h4-10,23H,11H2,1-3H3,(H,24,25)
• InChIKey: JJSQHFPUIGJCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1H-indol-5-yl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1H-indol-5-yl)acetamide

Database IDs

• PubChem SID: 164274608
• PubChem CID: 16408650

CALCULATED PROPERTIES

• Acid pKa: 10.939595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8203514
• LogD (pH = 7.4): 2.8202276
• Log P: 2.820353
• Molar Refractivity: 108.7443 cm^3
• Polarizability: 42.250233 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds