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

• ChemBase ID: 197505
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)c1c3ccccc3n(c1C)C)cc(c2)C
• InChI: InChI=1S/C25H25NO4/c1-5-8-17-13-23(28)30-22-12-15(2)11-21(25(17)22)29-14-20(27)24-16(3)26(4)19-10-7-6-9-18(19)24/h6-7,9-13H,5,8,14H2,1-4H3
• InChIKey: HHQMUFRJKUVVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253415
• PubChem CID: 1751223

CALCULATED PROPERTIES

• Acid pKa: 16.420027
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0818634
• LogD (pH = 7.4): 5.0818634
• Log P: 5.0818634
• Molar Refractivity: 117.5716 cm^3
• Polarizability: 45.736084 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds