N-[2-(1H-indol-3-yl)ethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase ID: 216317
• Molecular Formular: C26H26N2O4
• Molecular Mass: 430.49564
• Monoisotopic Mass: 430.18925732
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O4/c1-16(2)15-31-19-8-9-20-17(3)22(26(30)32-24(20)12-19)13-25(29)27-11-10-18-14-28-23-7-5-4-6-21(18)23/h4-9,12,14,28H,1,10-11,13,15H2,2-3H3,(H,27,29)
• InChIKey: ISDAWJVYEMZZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272227
• PubChem CID: 16406705

CALCULATED PROPERTIES

• Acid pKa: 14.745607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9482012
• LogD (pH = 7.4): 3.9482012
• Log P: 3.9482012
• Molar Refractivity: 123.535 cm^3
• Polarizability: 48.719013 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds