2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 216727
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cc(O)c3c(c1)OC(CC3=O)(C)C)c[nH]2
• InChI: InChI=1S/C24H26N2O6/c1-24(2)11-20(28)23-19(27)9-16(10-21(23)32-24)31-13-22(29)25-7-6-14-12-26-18-5-4-15(30-3)8-17(14)18/h4-5,8-10,12,26-27H,6-7,11,13H2,1-3H3,(H,25,29)
• InChIKey: MVMBLGPDEDQNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164272637
• PubChem CID: 16406953

CALCULATED PROPERTIES

• Acid pKa: 9.876401
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0464027
• LogD (pH = 7.4): 3.0449848
• Log P: 3.0464208
• Molar Refractivity: 118.2862 cm^3
• Polarizability: 46.709797 Å^3
• Polar Surface Area: 109.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds