(3S,3'S,4'R,5'S)-5'-benzyl-3'-(2-chlorobenzoyl)-1,1'',2,2''-tetrahydrodispiro[indole-3,2'-pyrrolidine-4',3''-indole]-2,2''-dione

• ChemBase ID: 208515
• Molecular Formular: C32H24ClN3O3
• Molecular Mass: 534.00426
• Monoisotopic Mass: 533.15061932
• SMILES: [C@]12([C@@H]([C@]3(C(=O)Nc4c3cccc4)N[C@H]1Cc1ccccc1)C(=O)c1c(Cl)cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccccc1C(=O)[C@H]1[C@]2(C(=O)Nc3c2cccc3)[C@@H](N[C@]21C(=O)Nc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C32H24ClN3O3/c33-23-15-7-4-12-20(23)27(37)28-31(21-13-5-8-16-24(21)34-29(31)38)26(18-19-10-2-1-3-11-19)36-32(28)22-14-6-9-17-25(22)35-30(32)39/h1-17,26,28,36H,18H2,(H,34,38)(H,35,39)/t26-,28-,31+,32+/m0/s1
• InChIKey: HXYVQBAVGBBNFB-PNQKXDKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,4'R,5'S)-5'-benzyl-3'-(2-chlorobenzoyl)-1,1'',2,2''-tetrahydrodispiro[indole-3,2'-pyrrolidine-4',3''-indole]-2,2''-dione
• IUPAC Traditional name: (3S,3'S,4'R,5'S)-5'-benzyl-3'-(2-chlorobenzoyl)-1H,1''H-dispiro[indole-3,2'-pyrrolidine-4',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164264425
• PubChem CID: 16402287

CALCULATED PROPERTIES

• Acid pKa: 7.0440636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1717014
• LogD (pH = 7.4): 4.5119977
• Log P: 4.6124
• Molar Refractivity: 151.5077 cm^3
• Polarizability: 57.496666 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds