2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]-N-(1H-indol-6-yl)acetamide

• ChemBase ID: 222540
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)Nc1cc2[nH]ccc2cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H18N2O4/c1-12-7-17(21-13(2)9-20(25)27-18(21)8-12)26-11-19(24)23-15-4-3-14-5-6-22-16(14)10-15/h3-10,22H,11H2,1-2H3,(H,23,24)
• InChIKey: GAHCVILFVLJBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]-N-(1H-indol-6-yl)acetamide
• IUPAC Traditional name: 2-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]-N-(1H-indol-6-yl)acetamide

Database IDs

• PubChem SID: 164278450
• PubChem CID: 39378205

CALCULATED PROPERTIES

• Acid pKa: 12.429085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4495516
• LogD (pH = 7.4): 3.4495475
• Log P: 3.4495516
• Molar Refractivity: 102.7834 cm^3
• Polarizability: 39.653965 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds