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

• ChemBase ID: 200157
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)CC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-13-16-10-21(26-2)19(24)9-14(16)7-8-23(13)12-20(25)17-11-22-18-6-4-3-5-15(17)18/h3-6,9-11,13,22,24H,7-8,12H2,1-2H3/t13-/m1/s1
• InChIKey: LLVSVKHRBSSHMR-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256067
• PubChem CID: 7087511

CALCULATED PROPERTIES

• Acid pKa: 9.976489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0887468
• LogD (pH = 7.4): 3.1726754
• Log P: 3.2408538
• Molar Refractivity: 101.7614 cm^3
• Polarizability: 40.08626 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds