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

• ChemBase ID: 197746
• Molecular Formular: C29H25NO5
• Molecular Mass: 467.5125
• Monoisotopic Mass: 467.17327291
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C29H25NO5/c1-17-26(34-16-25(31)28-18(2)30(3)24-8-6-5-7-22(24)28)14-13-21-23(15-27(32)35-29(17)21)19-9-11-20(33-4)12-10-19/h5-15H,16H2,1-4H3
• InChIKey: VROXEOUDTGBAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253656
• PubChem CID: 1751801

CALCULATED PROPERTIES

• Acid pKa: 16.439783
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.168859
• LogD (pH = 7.4): 5.168859
• Log P: 5.168859
• Molar Refractivity: 144.1035 cm^3
• Polarizability: 52.311573 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds