2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 217296
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)ccc(c3O)O)c[nH]2
• InChI: InChI=1S/C23H22N2O6/c1-12-15-4-6-19(26)21(28)22(15)31-23(29)16(12)10-20(27)24-8-7-13-11-25-18-5-3-14(30-2)9-17(13)18/h3-6,9,11,25-26,28H,7-8,10H2,1-2H3,(H,24,27)
• InChIKey: DGSIOQIBBKJSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273206
• PubChem CID: 16407377

CALCULATED PROPERTIES

• Acid pKa: 7.9767675
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.015023
• LogD (pH = 7.4): 2.9151711
• Log P: 3.0164595
• Molar Refractivity: 114.0521 cm^3
• Polarizability: 44.64205 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds