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

• ChemBase ID: 224234
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)CCn2c3c(cc2)cc(cc3)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1ccc2c1ccc(c2)C
• InChI: InChI=1S/C23H26N2O3/c1-16-4-5-20-18(12-16)7-9-24(20)11-8-23(26)25-10-6-17-13-21(27-2)22(28-3)14-19(17)15-25/h4-5,7,9,12-14H,6,8,10-11,15H2,1-3H3
• InChIKey: TUHPCUQMKWJSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280144
• PubChem CID: 51052218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.61353
• LogD (pH = 7.4): 3.61353
• Log P: 3.61353
• Molar Refractivity: 110.3306 cm^3
• Polarizability: 43.46023 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