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

• ChemBase ID: 197851
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)CCC)cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C25H25NO4/c1-5-8-17-13-23(28)30-25-15(2)22(12-11-18(17)25)29-14-21(27)24-16(3)26(4)20-10-7-6-9-19(20)24/h6-7,9-13H,5,8,14H2,1-4H3
• InChIKey: OWFVBNUAPQJSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253761
• PubChem CID: 1752044

CALCULATED PROPERTIES

• Acid pKa: 16.44165
• 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: 45.73602 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