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

• ChemBase ID: 204624
• Molecular Formular: C23H20ClNO4
• Molecular Mass: 409.8622
• Monoisotopic Mass: 409.10808581
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(cc(=O)o2)CC)cc1Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C23H20ClNO4/c1-4-14-9-22(27)29-20-11-21(17(24)10-16(14)20)28-12-19(26)23-13(2)25(3)18-8-6-5-7-15(18)23/h5-11H,4,12H2,1-3H3
• InChIKey: VHSQSCLPKOTMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260534
• PubChem CID: 1769214

CALCULATED PROPERTIES

• Acid pKa: 16.387962
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.727918
• LogD (pH = 7.4): 4.727918
• Log P: 4.727918
• Molar Refractivity: 112.7342 cm^3
• Polarizability: 43.99656 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