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

• ChemBase ID: 202335
• Molecular Formular: C28H23NO5
• Molecular Mass: 453.48592
• Monoisotopic Mass: 453.15762284
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(=O)c(co2)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C28H23NO5/c1-17-27(21-6-4-5-7-24(21)29(17)2)25(30)16-33-20-12-13-22-26(14-20)34-15-23(28(22)31)18-8-10-19(32-3)11-9-18/h4-15H,16H2,1-3H3
• InChIKey: GDDMCIFNBANDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258245
• PubChem CID: 1763765

CALCULATED PROPERTIES

• Acid pKa: 16.423683
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.776448
• LogD (pH = 7.4): 4.776448
• Log P: 4.776448
• Molar Refractivity: 129.7012 cm^3
• Polarizability: 50.528637 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds