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

• ChemBase ID: 196895
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)c1c3ccccc3n(c1C)C)cc(c2)C
• InChI: InChI=1S/C24H23NO4/c1-5-16-12-22(27)29-21-11-14(2)10-20(24(16)21)28-13-19(26)23-15(3)25(4)18-9-7-6-8-17(18)23/h6-12H,5,13H2,1-4H3
• InChIKey: WPPQSQYQTROYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252805
• PubChem CID: 1749869

CALCULATED PROPERTIES

• Acid pKa: 16.42005
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.637295
• LogD (pH = 7.4): 4.637295
• Log P: 4.637295
• Molar Refractivity: 112.9706 cm^3
• Polarizability: 43.891808 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds