ethyl 4-{[(3R,3'S,5'S)-5-bromo-5'-(2-methylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate

• ChemBase ID: 216069
• Molecular Formular: C25H28BrN3O4
• Molecular Mass: 514.41152
• Monoisotopic Mass: 513.12631839
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(Br)cc1)CC(C)C
• InChI: InChI=1S/C25H28BrN3O4/c1-4-33-23(31)15-5-8-17(9-6-15)27-22(30)20-13-18(11-14(2)3)29-25(20)19-12-16(26)7-10-21(19)28-24(25)32/h5-10,12,14,18,20,29H,4,11,13H2,1-3H3,(H,27,30)(H,28,32)/t18-,20+,25-/m0/s1
• InChIKey: UHOLZRREUVTMBK-NNPDTBDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3R,3'S,5'S)-5-bromo-5'-(2-methylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate
• IUPAC Traditional name: ethyl 4-[(3R,3'S,5'S)-5-bromo-5'-(2-methylpropyl)-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-ylamido]benzoate

Database IDs

• PubChem SID: 164271979
• PubChem CID: 16406532

CALCULATED PROPERTIES

• Acid pKa: 12.389858
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.040172
• LogD (pH = 7.4): 3.7391071
• Log P: 4.7770224
• Molar Refractivity: 131.7132 cm^3
• Polarizability: 49.82541 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds