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

• ChemBase ID: 223171
• Molecular Formular: C22H23BrN2O3
• Molecular Mass: 443.33362
• Monoisotopic Mass: 442.08920461
• SMILES: c12ccn(c1cccc2Br)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1ccc2c1cccc2Br
• InChI: InChI=1S/C22H23BrN2O3/c1-27-20-12-15-6-9-25(14-16(15)13-21(20)28-2)22(26)8-11-24-10-7-17-18(23)4-3-5-19(17)24/h3-5,7,10,12-13H,6,8-9,11,14H2,1-2H3
• InChIKey: LQONHMABXDYPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279081
• PubChem CID: 49652032

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: 44.37149 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