3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 220565
• Molecular Formular: C29H32N2O5
• Molecular Mass: 488.57478
• Monoisotopic Mass: 488.23112213
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3C)OCC(=C)C)c[nH]2
• InChI: InChI=1S/C29H32N2O5/c1-17(2)16-35-26-10-7-22-18(3)23(29(33)36-28(22)19(26)4)8-11-27(32)30-13-12-20-15-31-25-9-6-21(34-5)14-24(20)25/h6-7,9-10,14-15,31H,1,8,11-13,16H2,2-5H3,(H,30,32)
• InChIKey: PERXRDOVMBOTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164276475
• PubChem CID: 42506561

CALCULATED PROPERTIES

• Acid pKa: 15.345235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7485194
• LogD (pH = 7.4): 4.74852
• Log P: 4.74852
• Molar Refractivity: 139.6404 cm^3
• Polarizability: 54.83668 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds