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

• ChemBase ID: 222046
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C23H24N2O4/c1-15(26)19-13-25(20-7-5-4-6-18(19)20)14-23(27)24-9-8-16-10-21(28-2)22(29-3)11-17(16)12-24/h4-7,10-11,13H,8-9,12,14H2,1-3H3
• InChIKey: UKHOOLCSSAFJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277956
• PubChem CID: 39377588

CALCULATED PROPERTIES

• Acid pKa: 15.7156725
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4207432
• LogD (pH = 7.4): 2.4207432
• Log P: 2.4207432
• Molar Refractivity: 110.9928 cm^3
• Polarizability: 43.58389 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: DMFA
• Description: Rotamers (3:2)
• Classification: Derivatives & analogs of Natural Compounds