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

• ChemBase ID: 198082
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1C)oc(=O)c(c3C)C)c(n2C)C
• InChI: InChI=1S/C25H25NO5/c1-13-14(2)25(28)31-24-15(3)22(10-8-18(13)24)30-12-21(27)23-16(4)26(5)20-9-7-17(29-6)11-19(20)23/h7-11H,12H2,1-6H3
• InChIKey: JMFMYZHNOQYDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253992
• PubChem CID: 1752394

CALCULATED PROPERTIES

• Acid pKa: 16.602985
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4306054
• LogD (pH = 7.4): 4.4306054
• Log P: 4.4306054
• Molar Refractivity: 119.1899 cm^3
• Polarizability: 46.399937 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds