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

• ChemBase ID: 218832
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)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(OC(=O)C)cc(c3)C)c[nH]2
• InChI: InChI=1S/C26H26N2O6/c1-14-9-22(33-16(3)29)25-15(2)19(26(31)34-23(25)10-14)12-24(30)27-8-7-17-13-28-21-6-5-18(32-4)11-20(17)21/h5-6,9-11,13,28H,7-8,12H2,1-4H3,(H,27,30)
• InChIKey: XVGWRHWIIVLMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274742
• PubChem CID: 16408778

CALCULATED PROPERTIES

• Acid pKa: 14.671847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0942724
• LogD (pH = 7.4): 3.0942724
• Log P: 3.0942724
• Molar Refractivity: 126.2639 cm^3
• Polarizability: 49.618107 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds