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

• ChemBase ID: 197202
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)cc(c2cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C25H25NO5/c1-5-6-16-11-24(28)31-23-13-18(7-9-19(16)23)30-14-22(27)25-15(2)26(3)21-10-8-17(29-4)12-20(21)25/h7-13H,5-6,14H2,1-4H3
• InChIKey: IGJPFIVXHVBTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253112
• PubChem CID: 1750618

CALCULATED PROPERTIES

• Acid pKa: 16.599232
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.410771
• LogD (pH = 7.4): 4.410771
• Log P: 4.410771
• Molar Refractivity: 118.9936 cm^3
• Polarizability: 46.47558 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds