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

• ChemBase ID: 216095
• Molecular Formular: C29H29N3O4
• Molecular Mass: 483.55826
• Monoisotopic Mass: 483.21580642
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1)Cc1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-3-36-27(34)20-10-12-21(13-11-20)30-26(33)24-17-22(16-19-7-5-4-6-8-19)32-29(24)23-15-18(2)9-14-25(23)31-28(29)35/h4-15,22,24,32H,3,16-17H2,1-2H3,(H,30,33)(H,31,35)/t22-,24+,29-/m0/s1
• InChIKey: HOVPFYILYPOEDM-KNAJXNNHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272005
• PubChem CID: 16406548

CALCULATED PROPERTIES

• Acid pKa: 12.608081
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1470788
• LogD (pH = 7.4): 3.831978
• Log P: 4.9239073
• Molar Refractivity: 140.077 cm^3
• Polarizability: 52.810913 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