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

• ChemBase ID: 196701
• Molecular Formular: C29H33NO5
• Molecular Mass: 475.57602
• Monoisotopic Mass: 475.23587316
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C29H33NO5/c1-6-7-8-9-10-23-18(2)22-13-11-21(16-27(22)35-29(23)32)34-17-26(31)28-19(3)30(4)25-14-12-20(33-5)15-24(25)28/h11-16H,6-10,17H2,1-5H3
• InChIKey: JDEXKFZZZYBXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252611
• PubChem CID: 1749421

CALCULATED PROPERTIES

• Acid pKa: 16.599136
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.140027
• LogD (pH = 7.4): 6.140027
• Log P: 6.140027
• Molar Refractivity: 137.1537 cm^3
• Polarizability: 53.84886 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds