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

• ChemBase ID: 220140
• Molecular Formular: C22H23BrN2O3
• Molecular Mass: 443.33362
• Monoisotopic Mass: 442.08920461
• SMILES: N1(C(=O)CCn2c3c(cc2)cc(cc3)Br)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C22H23BrN2O3/c1-27-20-12-15-5-9-25(14-17(15)13-21(20)28-2)22(26)7-10-24-8-6-16-11-18(23)3-4-19(16)24/h3-4,6,8,11-13H,5,7,9-10,14H2,1-2H3
• InChIKey: NQYJFSZBWHZIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 3-(5-bromoindol-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

Database IDs

• PubChem SID: 164276050
• PubChem CID: 17571984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8688612
• LogD (pH = 7.4): 3.8688612
• Log P: 3.8688612
• Molar Refractivity: 112.9122 cm^3
• Polarizability: 44.367615 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds