(2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C25H22BrClF4N2O4 — CID 87079923

About (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

(2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 87079923) has the molecular formula C25H22BrClF4N2O4 and a molecular weight of 605.81 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
• PubChem CID: 87079923
• Molecular Formula: C25H22BrClF4N2O4
• Molecular Weight: 605.81 g/mol
• Exact Mass: 604.04
• IUPAC Name: (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
• SMILES: CC(C)(C)C[C@@H]1N[C@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Br)ccc12
• InChI: InChI=1S/C25H22BrClF4N2O4/c1-23(2,3)10-16-24(13-8-7-11(26)9-15(13)32-21(24)35)17(12-5-4-6-14(27)18(12)28)19(33-16)20(34)37-22(36)25(29,30)31/h4-9,16-17,19,33H,10H2,1-3H3,(H,32,35)/t16-,17-,19-,24?/m0/s1
• InChIKey: HUZAYQBHWMDKRT-QIXWYEEVSA-N
• XLogP: 5.62
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 87079923) is (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is CC(C)(C)C[C@@H]1N[C@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Br)ccc12.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

The InChIKey is HUZAYQBHWMDKRT-QIXWYEEVSA-N. The full InChI is InChI=1S/C25H22BrClF4N2O4/c1-23(2,3)10-16-24(13-8-7-11(26)9-15(13)32-21(24)35)17(12-5-4-6-14(27)18(12)28)19(33-16)20(34)37-22(36)25(29,30)31/h4-9,16-17,19,33H,10H2,1-3H3,(H,32,35)/t16-,17-,19-,24?/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

(2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 605.81 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2'S,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 87079923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).