7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 197546
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1)oc(=O)cc3C)c(n2C)C
• InChI: InChI=1S/C23H21NO5/c1-13-9-22(26)29-21-11-16(5-7-17(13)21)28-12-20(25)23-14(2)24(3)19-8-6-15(27-4)10-18(19)23/h5-11H,12H2,1-4H3
• InChIKey: XQQNXZFOBPGNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164253456
• PubChem CID: 1751287

CALCULATED PROPERTIES

• Acid pKa: 16.599453
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5216334
• LogD (pH = 7.4): 3.5216334
• Log P: 3.5216334
• Molar Refractivity: 109.7916 cm^3
• Polarizability: 42.79074 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds