1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C35H46ClN5O6 — CID 156649650

About 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 156649650) has the molecular formula C35H46ClN5O6 and a molecular weight of 668.23 g/mol. Its IUPAC name is 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

• Compound Name: 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• PubChem CID: 156649650
• Molecular Formula: C35H46ClN5O6
• Molecular Weight: 668.23 g/mol
• Exact Mass: 667.31
• IUPAC Name: 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• SMILES: C#CCOCCOCCOCCOCCOCCCCn1c(CN2C(=O)C3(CCN(C)CC3)c3ccncc32)nc2cc(Cl)ccc21
• InChI: InChI=1S/C35H46ClN5O6/c1-3-15-43-17-19-45-21-23-47-24-22-46-20-18-44-16-5-4-12-40-31-7-6-28(36)25-30(31)38-33(40)27-41-32-26-37-11-8-29(32)35(34(41)42)9-13-39(2)14-10-35/h1,6-8,11,25-26H,4-5,9-10,12-24,27H2,2H3
• InChIKey: JFRSDRFLXMOMMA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 100.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.23
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The IUPAC name of 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 156649650) is 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

What is the SMILES notation for 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The canonical SMILES for 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is C#CCOCCOCCOCCOCCOCCCCn1c(CN2C(=O)C3(CCN(C)CC3)c3ccncc32)nc2cc(Cl)ccc21.

What is the InChIKey of 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The InChIKey is JFRSDRFLXMOMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN5O6/c1-3-15-43-17-19-45-21-23-47-24-22-46-20-18-44-16-5-4-12-40-31-7-6-28(36)25-30(31)38-33(40)27-41-32-26-37-11-8-29(32)35(34(41)42)9-13-39(2)14-10-35/h1,6-8,11,25-26H,4-5,9-10,12-24,27H2,2H3.

What are the key properties of 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 668.23 g/mol, XLogP of 4.09, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 156649650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).