methyl 5-bromo-3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-1H-indole-2-carboxylate

• ChemBase ID: 199919
• Molecular Formular: C23H24BrN3O5
• Molecular Mass: 502.35776
• Monoisotopic Mass: 501.08993288
• SMILES: c1(c(c2c([nH]1)ccc(c2)Br)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)cc(cc2)Br
• InChI: InChI=1S/C23H24BrN3O5/c1-30-18-8-13-6-7-27(11-14(13)9-19(18)31-2)12-20(28)26-21-16-10-15(24)4-5-17(16)25-22(21)23(29)32-3/h4-5,8-10,25H,6-7,11-12H2,1-3H3,(H,26,28)
• InChIKey: SCYJULKYDWYJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamido]-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164255829
• PubChem CID: 1756645

CALCULATED PROPERTIES

• Acid pKa: 10.502336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.277529
• LogD (pH = 7.4): 3.9697928
• Log P: 3.9924664
• Molar Refractivity: 125.8107 cm^3
• Polarizability: 48.476635 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds