ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C26H29ClFN5O3 — CID 156650018

About ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 156650018) has the molecular formula C26H29ClFN5O3 and a molecular weight of 514.00 g/mol. Its IUPAC name is ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• PubChem CID: 156650018
• Molecular Formula: C26H29ClFN5O3
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.19
• IUPAC Name: ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3ccc(Cl)cc3n1CCCCF)c1cnccc12
• InChI: InChI=1S/C26H29ClFN5O3/c1-2-36-25(35)31-13-8-26(9-14-31)19-7-11-29-16-22(19)33(24(26)34)17-23-30-20-6-5-18(27)15-21(20)32(23)12-4-3-10-28/h5-7,11,15-16H,2-4,8-10,12-14,17H2,1H3
• InChIKey: DOYVTIIFGLYZEY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The IUPAC name of ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 156650018) is ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

What is the SMILES notation for ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The canonical SMILES for ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is CCOC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3ccc(Cl)cc3n1CCCCF)c1cnccc12.

What is the InChIKey of ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The InChIKey is DOYVTIIFGLYZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O3/c1-2-36-25(35)31-13-8-26(9-14-31)19-7-11-29-16-22(19)33(24(26)34)17-23-30-20-6-5-18(27)15-21(20)32(23)12-4-3-10-28/h5-7,11,15-16H,2-4,8-10,12-14,17H2,1H3.

What are the key properties of ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 514.00 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 156650018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).