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

• ChemBase ID: 190544
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: c1(c([nH]c2c1ccc(c2)C)C)C(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C.Cl
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)CC(=O)c1c(C)[nH]c2c1ccc(c2)C.Cl
• InChI: InChI=1S/C23H26N2O3.ClH/c1-13-5-6-17-19(9-13)24-14(2)23(17)21(27)12-25-8-7-16-10-20(26)22(28-4)11-18(16)15(25)3;/h5-6,9-11,15,24,26H,7-8,12H2,1-4H3;1H/t15-;/m1./s1
• InChIKey: ZFRPEVVFDRIDNM-XFULWGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246454
• PubChem CID: 52993697

CALCULATED PROPERTIES

• Acid pKa: 9.976724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7125275
• LogD (pH = 7.4): 3.870607
• Log P: 3.9538367
• Molar Refractivity: 111.9523 cm^3
• Polarizability: 43.614872 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds