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

• ChemBase ID: 204888
• Molecular Formular: C28H23NO6
• Molecular Mass: 469.48532
• Monoisotopic Mass: 469.15253746
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(=O)cc(o2)c2ccccc2)c(c1)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc(O)c3c(c1)oc(cc3=O)c1ccccc1)c(n2C)C
• InChI: InChI=1S/C28H23NO6/c1-16-27(20-11-18(33-3)9-10-21(20)29(16)2)24(32)15-34-19-12-22(30)28-23(31)14-25(35-26(28)13-19)17-7-5-4-6-8-17/h4-14,30H,15H2,1-3H3
• InChIKey: HDARERIBHIGFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260798
• PubChem CID: 5575419

CALCULATED PROPERTIES

• Acid pKa: 8.550129
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.7523155
• LogD (pH = 7.4): 4.7232494
• Log P: 4.752699
• Molar Refractivity: 132.9131 cm^3
• Polarizability: 51.1256 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds