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

• ChemBase ID: 190235
• Molecular Formular: C24H26FN3O5
• Molecular Mass: 455.4787432
• Monoisotopic Mass: 455.18564917
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)NC(=O)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c([C@H]1C)cc(c(c3)O)OC)cc(cc2)F
• InChI: InChI=1S/C24H26FN3O5/c1-4-33-24(31)23-22(17-10-15(25)5-6-18(17)26-23)27-21(30)12-28-8-7-14-9-19(29)20(32-3)11-16(14)13(28)2/h5-6,9-11,13,26,29H,4,7-8,12H2,1-3H3,(H,27,30)/t13-/m1/s1
• InChIKey: FDIBRKPSTFBOJU-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246145
• PubChem CID: 16397467

CALCULATED PROPERTIES

• Acid pKa: 9.888269
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.099047
• LogD (pH = 7.4): 3.9564707
• Log P: 3.9939046
• Molar Refractivity: 123.0894 cm^3
• Polarizability: 47.16543 Å^3
• Polar Surface Area: 103.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds