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

• ChemBase ID: 216031
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cccc2
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)CC(C)C
• InChI: InChI=1S/C25H29N3O4/c1-4-32-23(30)16-9-11-17(12-10-16)26-22(29)20-14-18(13-15(2)3)28-25(20)19-7-5-6-8-21(19)27-24(25)31/h5-12,15,18,20,28H,4,13-14H2,1-3H3,(H,26,29)(H,27,31)/t18-,20+,25-/m0/s1
• InChIKey: CVVXQQPMKQIYLQ-NNPDTBDGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271941
• PubChem CID: 16406505

CALCULATED PROPERTIES

• Acid pKa: 12.425401
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1906857
• LogD (pH = 7.4): 2.8578627
• Log P: 4.00827
• Molar Refractivity: 124.0904 cm^3
• Polarizability: 47.05797 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds