(2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C28H33Cl2F2N3O4 — CID 143648291

About (2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 143648291) has the molecular formula C28H33Cl2F2N3O4 and a molecular weight of 584.49 g/mol. Its IUPAC name is (2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 143648291
• Molecular Formula: C28H33Cl2F2N3O4
• Molecular Weight: 584.49 g/mol
• Exact Mass: 583.18
• IUPAC Name: (2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C28H33Cl2F2N3O4/c1-27(2,3)12-21-28(16-10-19(31)18(30)11-20(16)34-26(28)39)22(15-7-4-8-17(29)23(15)32)24(35-21)25(38)33-9-5-6-14(37)13-36/h4,7-8,10-11,14,21-22,24,35-37H,5-6,9,12-13H2,1-3H3,(H,33,38)(H,34,39)/t14-,21+,22-,24+,28?/m0/s1
• InChIKey: ILOSTXHNUUFUFP-CGWNXQEHSA-N
• XLogP: 4.27
• TPSA: 110.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 143648291) is (2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)c(F)cc12.

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

The InChIKey is ILOSTXHNUUFUFP-CGWNXQEHSA-N. The full InChI is InChI=1S/C28H33Cl2F2N3O4/c1-27(2,3)12-21-28(16-10-19(31)18(30)11-20(16)34-26(28)39)22(15-7-4-8-17(29)23(15)32)24(35-21)25(38)33-9-5-6-14(37)13-36/h4,7-8,10-11,14,21-22,24,35-37H,5-6,9,12-13H2,1-3H3,(H,33,38)(H,34,39)/t14-,21+,22-,24+,28?/m0/s1.

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

(2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 584.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 143648291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).