7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methyl-4-phenyl-2H-chromen-2-one

• ChemBase ID: 197911
• Molecular Formular: C28H23NO4
• Molecular Mass: 437.48652
• Monoisotopic Mass: 437.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c(cc2)OCC(=O)c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C28H23NO4/c1-17-25(32-16-24(30)27-18(2)29(3)23-12-8-7-11-21(23)27)14-13-20-22(15-26(31)33-28(17)20)19-9-5-4-6-10-19/h4-15H,16H2,1-3H3
• InChIKey: SUYRDFRWFXWCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164253821
• PubChem CID: 1801902

CALCULATED PROPERTIES

• Acid pKa: 16.439774
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.32653
• LogD (pH = 7.4): 5.32653
• Log P: 5.32653
• Molar Refractivity: 137.6403 cm^3
• Polarizability: 49.81096 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds