2-(2,3-dimethyl-1H-indole-5-carbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 213718
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H24N2O3/c1-13-14(2)23-19-6-5-16(9-18(13)19)22(25)24-8-7-15-10-20(26-3)21(27-4)11-17(15)12-24/h5-6,9-11,23H,7-8,12H2,1-4H3
• InChIKey: VUEXLOUGBAEPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethyl-1H-indole-5-carbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(2,3-dimethyl-1H-indole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164269628
• PubChem CID: 4868821

CALCULATED PROPERTIES

• Acid pKa: 17.12426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5320017
• LogD (pH = 7.4): 3.532002
• Log P: 3.532002
• Molar Refractivity: 107.0558 cm^3
• Polarizability: 41.315834 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds