methyl 2-{7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 197470
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C25H23NO6/c1-14-17-10-9-16(11-22(17)32-25(29)19(14)12-23(28)30-4)31-13-21(27)24-15(2)26(3)20-8-6-5-7-18(20)24/h5-11H,12-13H2,1-4H3
• InChIKey: QVBMRKZWEISUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164253380
• PubChem CID: 1751162

CALCULATED PROPERTIES

• Acid pKa: 16.437645
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.345076
• LogD (pH = 7.4): 3.345076
• Log P: 3.345076
• Molar Refractivity: 118.721 cm^3
• Polarizability: 46.565147 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds