3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride

C31H35Cl3F2N2O7 — CID 159212272

About 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride

3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride (PubChem CID 159212272) has the molecular formula C31H35Cl3F2N2O7 and a molecular weight of 691.98 g/mol. Its IUPAC name is 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride
• PubChem CID: 159212272
• Molecular Formula: C31H35Cl3F2N2O7
• Molecular Weight: 691.98 g/mol
• Exact Mass: 690.15
• IUPAC Name: 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)CCC[C@H](O)COC(=O)CC(=O)O)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.Cl
• InChI: InChI=1S/C31H34Cl2F2N2O7.ClH/c1-30(2,3)13-24-31(17-10-21(35)19(33)11-22(17)36-29(31)43)27(15-7-8-20(34)18(32)9-15)28(37-24)23(39)6-4-5-16(38)14-44-26(42)12-25(40)41;/h7-11,16,24,27-28,37-38H,4-6,12-14H2,1-3H3,(H,36,43)(H,40,41);1H/t16-,24+,27-,28-,31-;/m0./s1
• InChIKey: NIISEAXJVHUWBP-ZUFHZBJQSA-N
• XLogP: 5.56
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.98
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride?

The IUPAC name of 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride (CID 159212272) is 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride.

What is the SMILES notation for 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride?

The canonical SMILES for 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride is CC(C)(C)C[C@H]1N[C@@H](C(=O)CCC[C@H](O)COC(=O)CC(=O)O)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.Cl.

What is the InChIKey of 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride?

The InChIKey is NIISEAXJVHUWBP-ZUFHZBJQSA-N. The full InChI is InChI=1S/C31H34Cl2F2N2O7.ClH/c1-30(2,3)13-24-31(17-10-21(35)19(33)11-22(17)36-29(31)43)27(15-7-8-20(34)18(32)9-15)28(37-24)23(39)6-4-5-16(38)14-44-26(42)12-25(40)41;/h7-11,16,24,27-28,37-38H,4-6,12-14H2,1-3H3,(H,36,43)(H,40,41);1H/t16-,24+,27-,28-,31-;/m0./s1.

What are the key properties of 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride?

3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride has a molecular weight of 691.98 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride is sourced from PubChem (CID 159212272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).