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

• ChemBase ID: 216084
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)C(O)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(O)C
• InChI: InChI=1S/C25H29N3O5/c1-5-33-23(31)16-6-8-17(9-7-16)26-22(30)19-12-20(15(4)29)28-25(19)18-11-13(2)10-14(3)21(18)27-24(25)32/h6-11,15,19-20,28-29H,5,12H2,1-4H3,(H,26,30)(H,27,32)/t15?,19-,20-,25+/m1/s1
• InChIKey: VLLZQAAEDQPPCC-GQHPGNBJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271994
• PubChem CID: 16406538

CALCULATED PROPERTIES

• Acid pKa: 12.684545
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.75831836
• LogD (pH = 7.4): 2.4883795
• Log P: 3.1506674
• Molar Refractivity: 126.4617 cm^3
• Polarizability: 47.54099 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds