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

C25H24Cl2F4N2O5 — CID 87170397

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

(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 87170397) has the molecular formula C25H24Cl2F4N2O5 and a molecular weight of 579.37 g/mol. Its IUPAC name is (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87170397
• Molecular Formula: C25H24Cl2F4N2O5
• Molecular Weight: 579.37 g/mol
• Exact Mass: 578.10
• IUPAC Name: (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23Cl2FN2O3.C2HF3O2/c1-22(2,3)10-16-23(13-8-7-11(24)9-15(13)27-21(23)31)17(19(28-16)20(29)30)12-5-4-6-14(25)18(12)26;3-2(4,5)1(6)7/h4-9,16-17,19,28H,10H2,1-3H3,(H,27,31)(H,29,30);(H,6,7)/t16-,17+,19+,23?;/m0./s1
• InChIKey: AABBNXHBQNUEQW-YCQQIFQCSA-N
• XLogP: 5.60
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.37
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid (CID 87170397) is (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is AABBNXHBQNUEQW-YCQQIFQCSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O3.C2HF3O2/c1-22(2,3)10-16-23(13-8-7-11(24)9-15(13)27-21(23)31)17(19(28-16)20(29)30)12-5-4-6-14(25)18(12)26;3-2(4,5)1(6)7/h4-9,16-17,19,28H,10H2,1-3H3,(H,27,31)(H,29,30);(H,6,7)/t16-,17+,19+,23?;/m0./s1.

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

(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 579.37 g/mol, XLogP of 5.60, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87170397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).