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

• ChemBase ID: 217702
• Molecular Formular: C27H26N2O8
• Molecular Mass: 506.50394
• Monoisotopic Mass: 506.1689158
• SMILES: c12oc(=O)c(c(c2ccc(c1OC(=O)C)OC(=O)C)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)ccc(c3OC(=O)C)OC(=O)C)c[nH]2
• InChI: InChI=1S/C27H26N2O8/c1-14-19-6-8-23(35-15(2)30)26(36-16(3)31)25(19)37-27(33)20(14)12-24(32)28-10-9-17-13-29-22-7-5-18(34-4)11-21(17)22/h5-8,11,13,29H,9-10,12H2,1-4H3,(H,28,32)
• InChIKey: FVQRKANOYSQKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(acetyloxy)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 8-(acetyloxy)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4-methyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164273612
• PubChem CID: 16407699

CALCULATED PROPERTIES

• Acid pKa: 14.587779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.188112
• LogD (pH = 7.4): 2.188112
• Log P: 2.188112
• Molar Refractivity: 132.3551 cm^3
• Polarizability: 52.31161 Å^3
• Polar Surface Area: 133.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds