2-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 197441
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(c([nH]c2c1cc(cc2)OC)C)C(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1CCc3c([C@H]1C)cc(c(c3)O)OC)c([nH]2)C
• InChI: InChI=1S/C23H26N2O4/c1-13-23(18-10-16(28-3)5-6-19(18)24-13)21(27)12-25-8-7-15-9-20(26)22(29-4)11-17(15)14(25)2/h5-6,9-11,14,24,26H,7-8,12H2,1-4H3/t14-/m1/s1
• InChIKey: FUXJCLUJRMGRSZ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164253351
• PubChem CID: 1751107

CALCULATED PROPERTIES

• Acid pKa: 9.97667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1290298
• LogD (pH = 7.4): 3.214317
• Log P: 3.282744
• Molar Refractivity: 113.3743 cm^3
• Polarizability: 44.35371 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds