2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 217641
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)c(OCC(=C)C)cc(c3)C)c[nH]2
• InChI: InChI=1S/C28H30N2O5/c1-16(2)15-34-24-10-17(3)11-25-27(24)18(4)21(28(32)35-25)13-26(31)29-9-8-19-14-30-23-7-6-20(33-5)12-22(19)23/h6-7,10-12,14,30H,1,8-9,13,15H2,2-5H3,(H,29,31)
• InChIKey: HPGQCGSMPBVTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164273551
• PubChem CID: 16407639

CALCULATED PROPERTIES

• Acid pKa: 14.687389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3039513
• LogD (pH = 7.4): 4.3039513
• Log P: 4.3039513
• Molar Refractivity: 135.0394 cm^3
• Polarizability: 52.993343 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds