1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal

C48H75ClFN7O9 — CID 156649882

About 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal

1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal (PubChem CID 156649882) has the molecular formula C48H75ClFN7O9 and a molecular weight of 948.62 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal.

Molecular Properties

• Compound Name: 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal
• PubChem CID: 156649882
• Molecular Formula: C48H75ClFN7O9
• Molecular Weight: 948.62 g/mol
• Exact Mass: 947.53
• IUPAC Name: 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal
• SMILES: CCCOCCOCCOCCOCCN1CCN(CCOCCOCCOCCC=O)CC1.CN1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCCF)c1cnccc12
• InChI: InChI=1S/C24H27ClFN5O.C24H48N2O8/c1-29-12-7-24(8-13-29)18-6-10-27-15-21(18)31(23(24)32)16-22-28-19-14-17(25)4-5-20(19)30(22)11-3-2-9-26;1-2-11-28-15-19-32-23-24-34-22-18-31-14-9-26-6-4-25(5-7-26)8-13-30-17-21-33-20-16-29-12-3-10-27/h4-6,10,14-15H,2-3,7-9,11-13,16H2,1H3;10H,2-9,11-24H2,1H3
• InChIKey: RQRYJJKJGVPJEY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 142.42 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal?

The IUPAC name of 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal (CID 156649882) is 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal.

What is the SMILES notation for 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal?

The canonical SMILES for 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal is CCCOCCOCCOCCOCCN1CCN(CCOCCOCCOCCC=O)CC1.CN1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCCF)c1cnccc12.

What is the InChIKey of 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal?

The InChIKey is RQRYJJKJGVPJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O.C24H48N2O8/c1-29-12-7-24(8-13-29)18-6-10-27-15-21(18)31(23(24)32)16-22-28-19-14-17(25)4-5-20(19)30(22)11-3-2-9-26;1-2-11-28-15-19-32-23-24-34-22-18-31-14-9-26-6-4-25(5-7-26)8-13-30-17-21-33-20-16-29-12-3-10-27/h4-6,10,14-15H,2-3,7-9,11-13,16H2,1H3;10H,2-9,11-24H2,1H3.

What are the key properties of 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal?

1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal has a molecular weight of 948.62 g/mol, XLogP of 5.06, 32 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal is sourced from PubChem (CID 156649882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).