methyl 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-1H-indole-2-carboxylate

• ChemBase ID: 186937
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: c1(c(c2c([nH]1)cccc2)NC(=O)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c(C1)cc(c(c3)OC)OC)cccc2
• InChI: InChI=1S/C23H25N3O5/c1-29-18-10-14-8-9-26(12-15(14)11-19(18)30-2)13-20(27)25-21-16-6-4-5-7-17(16)24-22(21)23(28)31-3/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,25,27)
• InChIKey: VIKQEQXSFNLLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamido]-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164242847
• PubChem CID: 1756982

CALCULATED PROPERTIES

• Acid pKa: 10.57086
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4890661
• LogD (pH = 7.4): 3.1998308
• Log P: 3.2237139
• Molar Refractivity: 118.1879 cm^3
• Polarizability: 45.71679 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds