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

• ChemBase ID: 199678
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)CN1CCc2c([C@@H]1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H26N2O4/c1-14-17-11-23(29-4)22(28-3)9-15(17)7-8-25(14)13-21(26)19-12-24-20-6-5-16(27-2)10-18(19)20/h5-6,9-12,14,24H,7-8,13H2,1-4H3/t14-/m0/s1
• InChIKey: PQYOHRVYXJEZLV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(5-methoxy-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-(5-methoxy-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164255588
• PubChem CID: 6353726

CALCULATED PROPERTIES

• Acid pKa: 13.441736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1628835
• LogD (pH = 7.4): 3.174281
• Log P: 3.2290766
• Molar Refractivity: 112.7069 cm^3
• Polarizability: 44.50645 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds