2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 219495
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C28H30N2O5/c1-16(2)15-34-25-9-8-21-17(3)23(28(32)35-27(21)18(25)4)13-26(31)29-11-10-19-14-30-24-12-20(33-5)6-7-22(19)24/h6-9,12,14,30H,1,10-11,13,15H2,2-5H3,(H,29,31)
• InChIKey: AFFFDFJRRIZSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164275405
• PubChem CID: 16409397

CALCULATED PROPERTIES

• Acid pKa: 14.727705
• 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: 52.992912 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