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

• ChemBase ID: 224366
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H22N2O3/c1-22-9-8-16-17(5-4-6-18(16)22)21(24)23-10-7-14-11-19(25-2)20(26-3)12-15(14)13-23/h4-6,8-9,11-12H,7,10,13H2,1-3H3
• InChIKey: GBCRGMIQWWPXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280276
• PubChem CID: 51052324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.042695
• LogD (pH = 7.4): 3.0426953
• Log P: 3.0426953
• Molar Refractivity: 101.7616 cm^3
• Polarizability: 39.554 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