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

C23H23BrClFN2O3 — CID 118113771

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

(2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (PubChem CID 118113771) has the molecular formula C23H23BrClFN2O3 and a molecular weight of 509.80 g/mol. Its IUPAC name is (2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.

Molecular Properties

• Compound Name: (2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
• PubChem CID: 118113771
• Molecular Formula: C23H23BrClFN2O3
• Molecular Weight: 509.80 g/mol
• Exact Mass: 508.06
• IUPAC Name: (2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Br)ccc12
• InChI: InChI=1S/C23H23BrClFN2O3/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/h4-9,16-17,19,28H,10H2,1-3H3,(H,27,31)(H,29,30)/t16-,17-,19+,23?/m0/s1
• InChIKey: UEMBERKTWNZASN-OCKLFPJSSA-N
• XLogP: 5.08
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.80
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (CID 118113771) is (2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.

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

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

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

The InChIKey is UEMBERKTWNZASN-OCKLFPJSSA-N. The full InChI is InChI=1S/C23H23BrClFN2O3/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/h4-9,16-17,19,28H,10H2,1-3H3,(H,27,31)(H,29,30)/t16-,17-,19+,23?/m0/s1.

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

(2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid has a molecular weight of 509.80 g/mol, XLogP of 5.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid is sourced from PubChem (CID 118113771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).