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

• ChemBase ID: 221498
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-18-4-5-19-16(10-18)7-8-23(19)14-22(25)24-9-6-15-11-20(27-2)21(28-3)12-17(15)13-24/h4-5,7-8,10-12H,6,9,13-14H2,1-3H3
• InChIKey: OIYDZMYNIOIRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277408
• PubChem CID: 29147496

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7054245
• LogD (pH = 7.4): 2.7054245
• Log P: 2.7054245
• Molar Refractivity: 107.0532 cm^3
• Polarizability: 42.357006 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds