3-hexyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 196203
• Molecular Formular: C30H35NO5
• Molecular Mass: 489.6026
• Monoisotopic Mass: 489.25152323
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CCCCCC)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C30H35NO5/c1-7-8-9-10-11-23-18(2)22-13-15-27(19(3)29(22)36-30(23)33)35-17-26(32)28-20(4)31(5)25-14-12-21(34-6)16-24(25)28/h12-16H,7-11,17H2,1-6H3
• InChIKey: WTZLLVIHGMOOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164252113
• PubChem CID: 1800314

CALCULATED PROPERTIES

• Acid pKa: 16.602947
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.6534486
• LogD (pH = 7.4): 6.6534486
• Log P: 6.6534486
• Molar Refractivity: 142.1949 cm^3
• Polarizability: 55.61666 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