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

• ChemBase ID: 196556
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C25H25NO5/c1-6-18-14(2)19-9-7-17(12-23(19)31-25(18)28)30-13-22(27)24-15(3)26(4)21-10-8-16(29-5)11-20(21)24/h7-12H,6,13H2,1-5H3
• InChIKey: QYBWWLNPGAMMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252466
• PubChem CID: 1801149

CALCULATED PROPERTIES

• Acid pKa: 16.59914
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3617525
• LogD (pH = 7.4): 4.3617525
• Log P: 4.3617525
• Molar Refractivity: 118.7497 cm^3
• Polarizability: 46.47543 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