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

• ChemBase ID: 195626
• Molecular Formular: C28H31NO4
• Molecular Mass: 445.55004
• Monoisotopic Mass: 445.22530848
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C28H31NO4/c1-5-6-7-8-11-22-18(2)21-15-14-20(16-26(21)33-28(22)31)32-17-25(30)27-19(3)29(4)24-13-10-9-12-23(24)27/h9-10,12-16H,5-8,11,17H2,1-4H3
• InChIKey: QNACBQBXGPLLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251536
• PubChem CID: 1799026

CALCULATED PROPERTIES

• Acid pKa: 16.437746
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2976985
• LogD (pH = 7.4): 6.2976985
• Log P: 6.2976985
• Molar Refractivity: 130.6905 cm^3
• Polarizability: 51.34652 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds