2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 213725
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N2O5/c1-12-14-6-7-18(25)20(27)21(14)29-22(28)16(12)10-19(26)23-9-8-13-11-24-17-5-3-2-4-15(13)17/h2-7,11,24-25,27H,8-10H2,1H3,(H,23,26)
• InChIKey: CPYJQWJEQJVIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269635
• PubChem CID: 6221822

CALCULATED PROPERTIES

• Acid pKa: 7.9767675
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.1726944
• LogD (pH = 7.4): 3.0728424
• Log P: 3.1741307
• Molar Refractivity: 107.5889 cm^3
• Polarizability: 42.11778 Å^3
• Polar Surface Area: 111.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds