5-fluoro-2'-(2,4,5-trimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase ID: 224523
• Molecular Formular: C20H21FN2O4
• Molecular Mass: 372.3901432
• Monoisotopic Mass: 372.14853538
• SMILES: C12(C(=O)Nc3c1cc(cc3)F)C(c1c(cc(c(c1)OC)OC)OC)NCC2
• Canonical SMILES: COc1cc(OC)c(cc1C1NCCC21C(=O)Nc1c2cc(F)cc1)OC
• InChI: InChI=1S/C20H21FN2O4/c1-25-15-10-17(27-3)16(26-2)9-12(15)18-20(6-7-22-18)13-8-11(21)4-5-14(13)23-19(20)24/h4-5,8-10,18,22H,6-7H2,1-3H3,(H,23,24)
• InChIKey: BDLYWJPBXZFJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2'-(2,4,5-trimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
• IUPAC Traditional name: 5-fluoro-2'-(2,4,5-trimethoxyphenyl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one

Database IDs

• PubChem SID: 164280433
• PubChem CID: 52994309

CALCULATED PROPERTIES

• Acid pKa: 13.345718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8870112
• LogD (pH = 7.4): 0.5026432
• Log P: 2.1963737
• Molar Refractivity: 99.0244 cm^3
• Polarizability: 37.641376 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds