ethyl 4-{[(3R,3'S,5'R)-5,7-dimethyl-2-oxo-5'-(propan-2-yl)-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate

• ChemBase ID: 216099
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)C(C)C)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)C(C)C
• InChI: InChI=1S/C26H31N3O4/c1-6-33-24(31)17-7-9-18(10-8-17)27-23(30)20-13-21(14(2)3)29-26(20)19-12-15(4)11-16(5)22(19)28-25(26)32/h7-12,14,20-21,29H,6,13H2,1-5H3,(H,27,30)(H,28,32)/t20-,21-,26+/m1/s1
• InChIKey: BVTKSOLSMVGMBC-YPCDYVTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3R,3'S,5'R)-5,7-dimethyl-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'-isopropyl-5,7-dimethyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-ylamido]benzoate

Database IDs

• PubChem SID: 164272009
• PubChem CID: 16406551

CALCULATED PROPERTIES

• Acid pKa: 12.687784
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.768883
• LogD (pH = 7.4): 3.3875237
• Log P: 4.6684976
• Molar Refractivity: 129.4948 cm^3
• Polarizability: 48.74486 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds