7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one

• ChemBase ID: 195893
• Molecular Formular: C30H27NO6
• Molecular Mass: 497.53848
• Monoisotopic Mass: 497.18383759
• SMILES: c1(c(n(c2c1cc(cc2)OC)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(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C30H27NO6/c1-17-27(36-16-26(32)29-18(2)31(3)25-12-10-21(35-5)14-24(25)29)13-11-22-23(15-28(33)37-30(17)22)19-6-8-20(34-4)9-7-19/h6-15H,16H2,1-5H3
• InChIKey: GVBXOJUPPMWXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-(4-methoxyphenyl)-8-methylchromen-2-one

Database IDs

• PubChem SID: 164251803
• PubChem CID: 1799599

CALCULATED PROPERTIES

• Acid pKa: 16.601173
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0111876
• LogD (pH = 7.4): 5.0111876
• Log P: 5.0111876
• Molar Refractivity: 150.5667 cm^3
• Polarizability: 54.82006 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds