6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid

C25H23Cl2F5N2O5 — CID 86653945

About 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid

6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86653945) has the molecular formula C25H23Cl2F5N2O5 and a molecular weight of 597.36 g/mol. Its IUPAC name is 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 86653945
• Molecular Formula: C25H23Cl2F5N2O5
• Molecular Weight: 597.36 g/mol
• Exact Mass: 596.09
• IUPAC Name: 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C12C(=O)Nc1c2ccc(Cl)c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22Cl2F2N2O3.C2HF3O2/c1-22(2,3)9-14-23(11-7-8-13(25)17(27)18(11)29-21(23)32)15(19(28-14)20(30)31)10-5-4-6-12(24)16(10)26;3-2(4,5)1(6)7/h4-8,14-15,19,28H,9H2,1-3H3,(H,29,32)(H,30,31);(H,6,7)
• InChIKey: AXZQOYRZOIRZKS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.36
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86653945) is 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C12C(=O)Nc1c2ccc(Cl)c1F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is AXZQOYRZOIRZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O3.C2HF3O2/c1-22(2,3)9-14-23(11-7-8-13(25)17(27)18(11)29-21(23)32)15(19(28-14)20(30)31)10-5-4-6-12(24)16(10)26;3-2(4,5)1(6)7/h4-8,14-15,19,28H,9H2,1-3H3,(H,29,32)(H,30,31);(H,6,7).

What are the key properties of 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid?

6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 597.36 g/mol, XLogP of 5.74, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86653945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).