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

• ChemBase ID: 190137
• Molecular Formular: C24H26ClN3O5
• Molecular Mass: 471.93334
• Monoisotopic Mass: 471.15609863
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)NC(=O)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c([C@@H]1C)cc(c(c3)OC)OC)cc(cc2)Cl
• InChI: InChI=1S/C24H26ClN3O5/c1-13-16-11-20(32-3)19(31-2)9-14(16)7-8-28(13)12-21(29)27-22-17-10-15(25)5-6-18(17)26-23(22)24(30)33-4/h5-6,9-11,13,26H,7-8,12H2,1-4H3,(H,27,29)/t13-/m0/s1
• InChIKey: JNWCNXRSZJBSPY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246047
• PubChem CID: 16397440

CALCULATED PROPERTIES

• Acid pKa: 10.484222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.352002
• LogD (pH = 7.4): 4.208204
• Log P: 4.2443337
• Molar Refractivity: 127.4115 cm^3
• Polarizability: 49.436893 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds