3-(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)-4-methyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 217447
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3)OC(=O)C)c[nH]2
• InChI: InChI=1S/C26H26N2O6/c1-15-20-6-4-19(33-16(2)29)13-24(20)34-26(31)21(15)7-9-25(30)27-11-10-17-14-28-23-8-5-18(32-3)12-22(17)23/h4-6,8,12-14,28H,7,9-11H2,1-3H3,(H,27,30)
• InChIKey: WNOFDTYRALPWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)-4-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)-4-methyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164273357
• PubChem CID: 16407481

CALCULATED PROPERTIES

• Acid pKa: 15.244819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0254192
• LogD (pH = 7.4): 3.0254197
• Log P: 3.0254197
• Molar Refractivity: 125.8237 cm^3
• Polarizability: 49.6925 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds