5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C28H26ClFN4O3 — CID 168880581

About 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 168880581) has the molecular formula C28H26ClFN4O3 and a molecular weight of 520.99 g/mol. Its IUPAC name is 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 168880581
• Molecular Formula: C28H26ClFN4O3
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.17
• IUPAC Name: 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• SMILES: C#CC1CC2(CN1C(=O)C(CC(C)(C)F)NC(=O)c1cc3cc(Cl)ccc3[nH]1)C(=O)Nc1ccccc12
• InChI: InChI=1S/C28H26ClFN4O3/c1-4-18-13-28(19-7-5-6-8-21(19)33-26(28)37)15-34(18)25(36)23(14-27(2,3)30)32-24(35)22-12-16-11-17(29)9-10-20(16)31-22/h1,5-12,18,23,31H,13-15H2,2-3H3,(H,32,35)(H,33,37)
• InChIKey: JRIICNVEYXMUMX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 168880581) is 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is C#CC1CC2(CN1C(=O)C(CC(C)(C)F)NC(=O)c1cc3cc(Cl)ccc3[nH]1)C(=O)Nc1ccccc12.

What is the InChIKey of 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is JRIICNVEYXMUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O3/c1-4-18-13-28(19-7-5-6-8-21(19)33-26(28)37)15-34(18)25(36)23(14-27(2,3)30)32-24(35)22-12-16-11-17(29)9-10-20(16)31-22/h1,5-12,18,23,31H,13-15H2,2-3H3,(H,32,35)(H,33,37).

What are the key properties of 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 520.99 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-(2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl)-4-fluoro-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 168880581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).