1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one

• ChemBase ID: 215313
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-15-19-13-22(28-3)21(27-2)12-16(19)10-11-25(15)23(26)9-8-17-14-24-20-7-5-4-6-18(17)20/h4-7,12-15,24H,8-11H2,1-3H3
• InChIKey: CJDSGLREDKJTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271223
• PubChem CID: 16405917

CALCULATED PROPERTIES

• Acid pKa: 16.165247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6603281
• LogD (pH = 7.4): 3.6603284
• Log P: 3.6603284
• Molar Refractivity: 109.9361 cm^3
• Polarizability: 43.539017 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