7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 195298
• Molecular Formular: C28H23NO5
• Molecular Mass: 453.48592
• Monoisotopic Mass: 453.15762284
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1)oc(=O)cc3c1ccccc1)c(n2C)C
• InChI: InChI=1S/C28H23NO5/c1-17-28(23-13-19(32-3)10-12-24(23)29(17)2)25(30)16-33-20-9-11-21-22(18-7-5-4-6-8-18)15-27(31)34-26(21)14-20/h4-15H,16H2,1-3H3
• InChIKey: SWQIKRYAEOXPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164251208
• PubChem CID: 1748668

CALCULATED PROPERTIES

• Acid pKa: 16.59735
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6554375
• LogD (pH = 7.4): 4.6554375
• Log P: 4.6554375
• Molar Refractivity: 139.0623 cm^3
• Polarizability: 50.54383 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