N-[2-(6-methoxy-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: 218420
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C27H28N2O5/c1-16(2)15-33-20-6-7-21-17(3)23(27(31)34-25(21)12-20)13-26(30)28-10-9-18-14-29-24-11-19(32-4)5-8-22(18)24/h5-8,11-12,14,29H,1,9-10,13,15H2,2-4H3,(H,28,30)
• InChIKey: DKASUJMVMGDQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-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-(6-methoxy-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: 164274330
• PubChem CID: 16408387

CALCULATED PROPERTIES

• Acid pKa: 14.70269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.79053
• LogD (pH = 7.4): 3.79053
• Log P: 3.79053
• Molar Refractivity: 129.9982 cm^3
• Polarizability: 51.225494 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