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

• ChemBase ID: 197220
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)c1c(C)n(c3c1cc(OC)cc3)C)cc(c2)C
• InChI: InChI=1S/C25H25NO5/c1-6-16-11-23(28)31-22-10-14(2)9-21(25(16)22)30-13-20(27)24-15(3)26(4)19-8-7-17(29-5)12-18(19)24/h7-12H,6,13H2,1-5H3
• InChIKey: XTVXBHJCYKGHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253130
• PubChem CID: 1750657

CALCULATED PROPERTIES

• Acid pKa: 16.58144
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4796233
• LogD (pH = 7.4): 4.4796233
• Log P: 4.4796233
• Molar Refractivity: 119.4338 cm^3
• Polarizability: 46.400124 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds