(3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-2-oxo-5'-(propan-2-yl)-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 216056
• Molecular Formular: C22H23BrClN3O3
• Molecular Mass: 492.79332
• Monoisotopic Mass: 491.06113129
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)C(C)C)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(Br)cc1)C(C)C)Cl
• InChI: InChI=1S/C22H23BrClN3O3/c1-11(2)17-10-15(20(28)25-18-9-13(24)5-7-19(18)30-3)22(27-17)14-8-12(23)4-6-16(14)26-21(22)29/h4-9,11,15,17,27H,10H2,1-3H3,(H,25,28)(H,26,29)/t15-,17-,22+/m1/s1
• InChIKey: YYBJRNXGNSNWBX-JLDZCNIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-2-oxo-5'-(propan-2-yl)-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC Traditional name: (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-isopropyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164271966
• PubChem CID: 16406523

CALCULATED PROPERTIES

• Acid pKa: 11.9540825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7059643
• LogD (pH = 7.4): 3.3852713
• Log P: 4.4964957
• Molar Refractivity: 121.5293 cm^3
• Polarizability: 46.152905 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds