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

• ChemBase ID: 188833
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: c1(c(NC(=O)C(N2Cc3c(cc(c(c3)OC)OC)CC2)C)c2c([nH]1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)C(N1CCc3c(C1)cc(c(c3)OC)OC)C)cccc2
• InChI: InChI=1S/C24H27N3O5/c1-14(27-10-9-15-11-19(30-2)20(31-3)12-16(15)13-27)23(28)26-21-17-7-5-6-8-18(17)25-22(21)24(29)32-4/h5-8,11-12,14,25H,9-10,13H2,1-4H3,(H,26,28)
• InChIKey: WIBXXJIGJNLJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244743
• PubChem CID: 4584710

CALCULATED PROPERTIES

• Acid pKa: 10.547701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8565931
• LogD (pH = 7.4): 3.7522352
• Log P: 3.792478
• Molar Refractivity: 122.6818 cm^3
• Polarizability: 47.55744 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