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

• ChemBase ID: 216086
• 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)C(C)C)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)C(C)C
• InChI: InChI=1S/C25H29N3O4/c1-5-32-23(30)16-7-9-17(10-8-16)26-22(29)19-13-21(14(2)3)28-25(19)18-12-15(4)6-11-20(18)27-24(25)31/h6-12,14,19,21,28H,5,13H2,1-4H3,(H,26,29)(H,27,31)/t19-,21-,25+/m1/s1
• InChIKey: NDMVMKJLUDOUKP-ZJCBTPCYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271996
• PubChem CID: 16406540

CALCULATED PROPERTIES

• Acid pKa: 12.608362
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2738597
• LogD (pH = 7.4): 2.9051566
• Log P: 4.155076
• Molar Refractivity: 124.4536 cm^3
• Polarizability: 46.981068 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