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

• ChemBase ID: 197917
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)CCCC)cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C26H27NO4/c1-5-6-9-18-14-24(29)31-26-16(2)23(13-12-19(18)26)30-15-22(28)25-17(3)27(4)21-11-8-7-10-20(21)25/h7-8,10-14H,5-6,9,15H2,1-4H3
• InChIKey: RPRXLKDTFJVTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253827
• PubChem CID: 1801912

CALCULATED PROPERTIES

• Acid pKa: 16.441648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.526432
• LogD (pH = 7.4): 5.526432
• Log P: 5.526432
• Molar Refractivity: 122.1726 cm^3
• Polarizability: 47.580505 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds