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

• ChemBase ID: 198078
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)CC)cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C24H23NO4/c1-5-16-12-22(27)29-24-14(2)21(11-10-17(16)24)28-13-20(26)23-15(3)25(4)19-9-7-6-8-18(19)23/h6-12H,5,13H2,1-4H3
• InChIKey: XTUTUOKEOAZGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253988
• PubChem CID: 1752387

CALCULATED PROPERTIES

• Acid pKa: 16.44167
• 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: 43.891743 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