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

• ChemBase ID: 209881
• Molecular Formular: C33H27N3O4
• Molecular Mass: 529.58518
• Monoisotopic Mass: 529.20015636
• SMILES: [C@]12([C@@H]([C@]3(C(=O)Nc4c3cccc4)N[C@H]1Cc1ccccc1)C(=O)c1cc(OC)ccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@@]2(N[C@H]([C@]31C(=O)Nc1c3cccc1)Cc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C33H27N3O4/c1-40-22-13-9-12-21(19-22)28(37)29-32(23-14-5-7-16-25(23)34-30(32)38)27(18-20-10-3-2-4-11-20)36-33(29)24-15-6-8-17-26(24)35-31(33)39/h2-17,19,27,29,36H,18H2,1H3,(H,34,38)(H,35,39)/t27-,29-,32+,33+/m0/s1
• InChIKey: MWXJEMYIZXUMIN-SFMYBXFNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265791
• PubChem CID: 16403007

CALCULATED PROPERTIES

• Acid pKa: 7.3373384
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3725636
• LogD (pH = 7.4): 3.8827453
• Log P: 4.0578933
• Molar Refractivity: 153.1661 cm^3
• Polarizability: 58.138065 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds