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

• ChemBase ID: 189881
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-16-4-5-19-17(10-16)18(11-23-19)20(25)13-24-7-6-14-8-21(27-2)22(28-3)9-15(14)12-24/h4-5,8-11,23H,6-7,12-13H2,1-3H3
• InChIKey: YUNVNLCVJGQHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245791
• PubChem CID: 3774367

CALCULATED PROPERTIES

• Acid pKa: 13.441859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9469513
• LogD (pH = 7.4): 2.7791007
• Log P: 2.8125017
• Molar Refractivity: 108.2881 cm^3
• Polarizability: 42.6632 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