methyl 2-{5-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,7-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 203612
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c(c(c(=O)oc2cc(c1)C)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=O)c1c3ccccc3n(c1C)C)cc(c2)C
• InChI: InChI=1S/C26H25NO6/c1-14-10-21(24-15(2)18(12-23(29)31-5)26(30)33-22(24)11-14)32-13-20(28)25-16(3)27(4)19-9-7-6-8-17(19)25/h6-11H,12-13H2,1-5H3
• InChIKey: YPVYZJQXNCXGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{5-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,7-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{5-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,7-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164259522
• PubChem CID: 1766715

CALCULATED PROPERTIES

• Acid pKa: 16.419819
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8584976
• LogD (pH = 7.4): 3.8584976
• Log P: 3.8584976
• Molar Refractivity: 123.7622 cm^3
• Polarizability: 48.33118 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