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

• ChemBase ID: 190070
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)NC(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c([C@H]1C)cc(c(c3)O)OC)cc(cc2)C
• InChI: InChI=1S/C24H27N3O5/c1-13-5-6-18-17(9-13)22(23(25-18)24(30)32-4)26-21(29)12-27-8-7-15-10-19(28)20(31-3)11-16(15)14(27)2/h5-6,9-11,14,25,28H,7-8,12H2,1-4H3,(H,26,29)/t14-/m1/s1
• InChIKey: HZIQJWMOYLBHSV-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245980
• PubChem CID: 16397428

CALCULATED PROPERTIES

• Acid pKa: 9.91096
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0647619
• LogD (pH = 7.4): 3.965805
• Log P: 4.0078163
• Molar Refractivity: 123.1656 cm^3
• Polarizability: 47.407295 Å^3
• Polar Surface Area: 103.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds