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

• ChemBase ID: 202767
• Molecular Formular: C27H21NO5
• Molecular Mass: 439.45934
• Monoisotopic Mass: 439.14197278
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(=O)cc(o2)c2ccccc2)c(c1)O
• Canonical SMILES: Oc1cc(OCC(=O)c2c3ccccc3n(c2C)C)cc2c1c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C27H21NO5/c1-16-26(19-10-6-7-11-20(19)28(16)2)23(31)15-32-18-12-21(29)27-22(30)14-24(33-25(27)13-18)17-8-4-3-5-9-17/h3-14,29H,15H2,1-2H3
• InChIKey: GJOBZDOUGHHJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258677
• PubChem CID: 5574238

CALCULATED PROPERTIES

• Acid pKa: 8.550129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9099865
• LogD (pH = 7.4): 4.8809204
• Log P: 4.9103703
• Molar Refractivity: 126.4499 cm^3
• Polarizability: 48.614372 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds