7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6-ethyl-4-methyl-2H-chromen-2-one

• ChemBase ID: 203338
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(cc(=O)o2)C)cc1CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C24H23NO4/c1-5-16-11-18-14(2)10-23(27)29-22(18)12-21(16)28-13-20(26)24-15(3)25(4)19-9-7-6-8-17(19)24/h6-12H,5,13H2,1-4H3
• InChIKey: OIWZSCUMDYLGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6-ethyl-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-6-ethyl-4-methylchromen-2-one

Database IDs

• PubChem SID: 164259248
• PubChem CID: 1766154

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.438307
• 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: 43.88953 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds