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

• ChemBase ID: 222190
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: n1(ccc2c1cccc2)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-25-19-11-16-8-10-23(13-17(16)12-20(19)26-2)21(24)14-22-9-7-15-5-3-4-6-18(15)22/h3-7,9,11-12H,8,10,13-14H2,1-2H3
• InChIKey: OXLSNKNRQGIBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278100
• PubChem CID: 39377760

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8630958
• LogD (pH = 7.4): 2.8630958
• Log P: 2.8630958
• Molar Refractivity: 100.59 cm^3
• Polarizability: 39.850475 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds