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

• ChemBase ID: 223860
• Molecular Formular: C21H21BrN2O3
• Molecular Mass: 429.30704
• Monoisotopic Mass: 428.07355454
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ccc2c1cccc2Br
• InChI: InChI=1S/C21H21BrN2O3/c1-26-19-10-14-6-8-24(12-15(14)11-20(19)27-2)21(25)13-23-9-7-16-17(22)4-3-5-18(16)23/h3-5,7,9-11H,6,8,12-13H2,1-2H3
• InChIKey: XXOQHNBHTLWIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279770
• PubChem CID: 49652547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6318483
• LogD (pH = 7.4): 3.6318483
• Log P: 3.6318483
• Molar Refractivity: 108.2128 cm^3
• Polarizability: 42.536896 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