1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C34H45ClFN5O6 — CID 156649904

About 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 156649904) has the molecular formula C34H45ClFN5O6 and a molecular weight of 674.21 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

• Compound Name: 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• PubChem CID: 156649904
• Molecular Formula: C34H45ClFN5O6
• Molecular Weight: 674.21 g/mol
• Exact Mass: 673.30
• IUPAC Name: 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• SMILES: CCOCCOCCOCCOCCC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCCF)c1cnccc12
• InChI: InChI=1S/C34H45ClFN5O6/c1-2-44-17-18-46-21-22-47-20-19-45-16-8-32(42)39-14-9-34(10-15-39)27-7-12-37-24-30(27)41(33(34)43)25-31-38-28-23-26(35)5-6-29(28)40(31)13-4-3-11-36/h5-7,12,23-24H,2-4,8-11,13-22,25H2,1H3
• InChIKey: VMBAJDNIVYIVOA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 108.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.21
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The IUPAC name of 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 156649904) is 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

What is the SMILES notation for 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The canonical SMILES for 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is CCOCCOCCOCCOCCC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCCF)c1cnccc12.

What is the InChIKey of 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The InChIKey is VMBAJDNIVYIVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClFN5O6/c1-2-44-17-18-46-21-22-47-20-19-45-16-8-32(42)39-14-9-34(10-15-39)27-7-12-37-24-30(27)41(33(34)43)25-31-38-28-23-26(35)5-6-29(28)40(31)13-4-3-11-36/h5-7,12,23-24H,2-4,8-11,13-22,25H2,1H3.

What are the key properties of 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 674.21 g/mol, XLogP of 4.72, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 156649904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).