methyl 5-chloro-3-{2-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetamido}-1H-indole-2-carboxylate hydrochloride

• ChemBase ID: 190422
• Molecular Formular: C23H25Cl2N3O5
• Molecular Mass: 494.3677
• Monoisotopic Mass: 493.11712628
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)NC(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c([C@H]1C)cc(c(c3)O)OC)cc(cc2)Cl.Cl
• InChI: InChI=1S/C23H24ClN3O5.ClH/c1-12-15-10-19(31-2)18(28)8-13(15)6-7-27(12)11-20(29)26-21-16-9-14(24)4-5-17(16)25-22(21)23(30)32-3;/h4-5,8-10,12,25,28H,6-7,11H2,1-3H3,(H,26,29);1H/t12-;/m1./s1
• InChIKey: DRURCGVBBXVRRK-UTONKHPSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246332
• PubChem CID: 52993690

CALCULATED PROPERTIES

• Acid pKa: 9.859122
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1966965
• LogD (pH = 7.4): 4.0602784
• Log P: 4.0984397
• Molar Refractivity: 122.9292 cm^3
• Polarizability: 47.52901 Å^3
• Polar Surface Area: 103.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds