3'-benzoyl-5'-(2-methylpropyl)-4'-phenyl-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-2-one

• ChemBase ID: 124140
• Molecular Formular: C28H28N2O2
• Molecular Mass: 424.53412
• Monoisotopic Mass: 424.21507815
• SMILES: C12(C(=O)Nc3c2cccc3)C(C(=O)c2ccccc2)C(C(N1)CC(C)C)c1ccccc1
• Canonical SMILES: CC(CC1NC2(C(C1c1ccccc1)C(=O)c1ccccc1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C28H28N2O2/c1-18(2)17-23-24(19-11-5-3-6-12-19)25(26(31)20-13-7-4-8-14-20)28(30-23)21-15-9-10-16-22(21)29-27(28)32/h3-16,18,23-25,30H,17H2,1-2H3,(H,29,32)
• InChIKey: IMTMMGXRAMGUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-benzoyl-5'-(2-methylpropyl)-4'-phenyl-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-2-one
• IUPAC Traditional name: 3'-benzoyl-5'-(2-methylpropyl)-4'-phenyl-1H-spiro[indole-3,2'-pyrrolidine]-2-one
• Synonyms: 3'-benzoyl-5'-isobutyl-4'-phenylspiro[indoline-3,2'-pyrrolidin]-2-one

Database IDs

• PubChem SID: 162218493
• PubChem CID: 9910250

CALCULATED PROPERTIES

• Acid pKa: 12.166939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5047286
• LogD (pH = 7.4): 4.070368
• Log P: 5.4666986
• Molar Refractivity: 127.4229 cm^3
• Polarizability: 49.27665 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

InterBioScreen - BB_SC-8499

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