6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C26H30Cl2FN3O3 — CID 58254358

About 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 58254358) has the molecular formula C26H30Cl2FN3O3 and a molecular weight of 522.45 g/mol. Its IUPAC name is 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 58254358
• Molecular Formula: C26H30Cl2FN3O3
• Molecular Weight: 522.45 g/mol
• Exact Mass: 521.16
• IUPAC Name: 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)CC1NC(C(=O)NCCCO)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C26H30Cl2FN3O3/c1-25(2,3)13-20-26(16-11-18(29)17(28)12-19(16)31-24(26)35)21(14-6-4-7-15(27)10-14)22(32-20)23(34)30-8-5-9-33/h4,6-7,10-12,20-22,32-33H,5,8-9,13H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: AHLYBKDOCLPCPH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 58254358) is 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)CC1NC(C(=O)NCCCO)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12.

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

The InChIKey is AHLYBKDOCLPCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FN3O3/c1-25(2,3)13-20-26(16-11-18(29)17(28)12-19(16)31-24(26)35)21(14-6-4-7-15(27)10-14)22(32-20)23(34)30-8-5-9-33/h4,6-7,10-12,20-22,32-33H,5,8-9,13H2,1-3H3,(H,30,34)(H,31,35).

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

6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 522.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 58254358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).