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

C28H33Cl2F2N3O4 — CID 25000760

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

(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 25000760) has the molecular formula C28H33Cl2F2N3O4 and a molecular weight of 584.49 g/mol. Its IUPAC name is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 25000760
• Molecular Formula: C28H33Cl2F2N3O4
• Molecular Weight: 584.49 g/mol
• Exact Mass: 583.18
• IUPAC Name: (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-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](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C28H33Cl2F2N3O4/c1-27(2,3)12-22-28(16-10-20(32)18(30)11-21(16)34-26(28)39)23(14-6-7-19(31)17(29)9-14)24(35-22)25(38)33-8-4-5-15(37)13-36/h6-7,9-11,15,22-24,35-37H,4-5,8,12-13H2,1-3H3,(H,33,38)(H,34,39)/t15-,22-,23+,24-,28+/m1/s1
• InChIKey: GMMJGWKWUPQTRM-PAAHRFFUSA-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,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 25000760) is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-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,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-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](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.

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

The InChIKey is GMMJGWKWUPQTRM-PAAHRFFUSA-N. The full InChI is InChI=1S/C28H33Cl2F2N3O4/c1-27(2,3)12-22-28(16-10-20(32)18(30)11-21(16)34-26(28)39)23(14-6-7-19(31)17(29)9-14)24(35-22)25(38)33-8-4-5-15(37)13-36/h6-7,9-11,15,22-24,35-37H,4-5,8,12-13H2,1-3H3,(H,33,38)(H,34,39)/t15-,22-,23+,24-,28+/m1/s1.

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

(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-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,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 25000760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).