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

• ChemBase ID: 224193
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-22-17-7-5-4-6-15(17)10-18(22)21(24)23-9-8-14-11-19(25-2)20(26-3)12-16(14)13-23/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: KMLPCZUSQCLHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280103
• PubChem CID: 51052178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9626963
• LogD (pH = 7.4): 2.9626966
• Log P: 2.9626966
• Molar Refractivity: 101.6391 cm^3
• Polarizability: 39.55659 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds