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

• ChemBase ID: 195755
• Molecular Formular: C29H25NO5
• Molecular Mass: 467.5125
• Monoisotopic Mass: 467.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1C)oc(=O)cc3c1ccccc1)c(n2C)C
• InChI: InChI=1S/C29H25NO5/c1-17-26(13-11-21-22(15-27(32)35-29(17)21)19-8-6-5-7-9-19)34-16-25(31)28-18(2)30(3)24-12-10-20(33-4)14-23(24)28/h5-15H,16H2,1-4H3
• InChIKey: VAOCBXPGFQROSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251665
• PubChem CID: 1799300

CALCULATED PROPERTIES

• Acid pKa: 16.601164
• 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: 52.311714 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