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

• ChemBase ID: 216037
• Molecular Formular: C24H26BrN3O4
• Molecular Mass: 500.38494
• Monoisotopic Mass: 499.11066833
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)C(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)C(C)C
• InChI: InChI=1S/C24H26BrN3O4/c1-4-32-22(30)14-5-8-16(9-6-14)26-21(29)18-12-20(13(2)3)28-24(18)17-11-15(25)7-10-19(17)27-23(24)31/h5-11,13,18,20,28H,4,12H2,1-3H3,(H,26,29)(H,27,31)/t18-,20-,24+/m1/s1
• InChIKey: COUGFWXGJIHRCD-FPGHNAPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271947
• PubChem CID: 16406510

CALCULATED PROPERTIES

• Acid pKa: 12.390047
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6198726
• LogD (pH = 7.4): 3.2991881
• Log P: 4.4104075
• Molar Refractivity: 127.0352 cm^3
• Polarizability: 47.99714 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds