4-ethyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one

• ChemBase ID: 197223
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)CC)cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C25H25NO5/c1-6-16-11-23(28)31-25-14(2)22(10-8-18(16)25)30-13-21(27)24-15(3)26(4)20-9-7-17(29-5)12-19(20)24/h7-12H,6,13H2,1-5H3
• InChIKey: JNKXPJHOUVWQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-8-methylchromen-2-one

Database IDs

• PubChem SID: 164253133
• PubChem CID: 1750660

CALCULATED PROPERTIES

• Acid pKa: 16.60306
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4796233
• LogD (pH = 7.4): 4.4796233
• Log P: 4.4796233
• Molar Refractivity: 119.4338 cm^3
• Polarizability: 46.40006 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds