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

• ChemBase ID: 211998
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-14-17-8-7-16(28-2)11-21(17)29-23(27)19(14)12-22(26)24-10-9-15-13-25-20-6-4-3-5-18(15)20/h3-8,11,13,25H,9-10,12H2,1-2H3,(H,24,26)
• InChIKey: JPMBUASSJZHLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267908
• PubChem CID: 4839578

CALCULATED PROPERTIES

• Acid pKa: 14.746511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9735901
• LogD (pH = 7.4): 2.9735901
• Log P: 2.9735901
• Molar Refractivity: 110.0903 cm^3
• Polarizability: 43.426556 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds