2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 199788
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-14-23(17-7-5-6-8-19(17)24-14)20(26)13-25-10-9-16-11-21(27-3)22(28-4)12-18(16)15(25)2/h5-8,11-12,15,24H,9-10,13H2,1-4H3/t15-/m0/s1
• InChIKey: WWGKRJJALJMHDL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255698
• PubChem CID: 6348121

CALCULATED PROPERTIES

• Acid pKa: 13.44735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3673494
• LogD (pH = 7.4): 3.5082896
• Log P: 3.5863092
• Molar Refractivity: 111.3934 cm^3
• Polarizability: 43.769115 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds