4-butyl-6-chloro-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 206074
• Molecular Formular: C25H24ClNO4
• Molecular Mass: 437.91536
• Monoisotopic Mass: 437.13938593
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(cc(=O)o2)CCCC)cc1Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C25H24ClNO4/c1-4-5-8-16-11-24(29)31-22-13-23(19(26)12-18(16)22)30-14-21(28)25-15(2)27(3)20-10-7-6-9-17(20)25/h6-7,9-13H,4-5,8,14H2,1-3H3
• InChIKey: VKDZJVAMKMHADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloro-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164261984
• PubChem CID: 1806689

CALCULATED PROPERTIES

• Acid pKa: 16.387941
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6170554
• LogD (pH = 7.4): 5.6170554
• Log P: 5.6170554
• Molar Refractivity: 121.9362 cm^3
• Polarizability: 47.679714 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