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

• ChemBase ID: 225000
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cn(c2c1cccc2)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H22N2O3/c1-22-13-17(16-6-4-5-7-18(16)22)21(24)23-9-8-14-10-19(25-2)20(26-3)11-15(14)12-23/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: VMNQOHQQHPEGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280910
• PubChem CID: 26284099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0426953
• LogD (pH = 7.4): 3.0426953
• Log P: 3.0426953
• Molar Refractivity: 101.7616 cm^3
• Polarizability: 39.55656 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