[[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane

C26H36ClN7O2P+ — CID 155743025

About [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane

[[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane (PubChem CID 155743025) has the molecular formula C26H36ClN7O2P+ and a molecular weight of 545.05 g/mol. Its IUPAC name is [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane.

Molecular Properties

• Compound Name: [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane
• PubChem CID: 155743025
• Molecular Formula: C26H36ClN7O2P+
• Molecular Weight: 545.05 g/mol
• Exact Mass: 544.24
• IUPAC Name: [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane
• SMILES: C=C1N(Cc2nc3ccc(Cl)cc3n2NNC(=O)[P+](C)(C)CO)c2cnccc2C12CCNCC2.CC
• InChI: InChI=1S/C24H29ClN7O2P.C2H6/c1-16-24(7-10-26-11-8-24)18-6-9-27-13-21(18)31(16)14-22-28-19-5-4-17(25)12-20(19)32(22)30-29-23(34)35(2,3)15-33;1-2/h4-6,9,12-13,26,30,33H,1,7-8,10-11,14-15H2,2-3H3;1-2H3/p+1
• InChIKey: JUJDJYGPYDFOEA-UHFFFAOYSA-O
• XLogP: 4.66
• TPSA: 107.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.05
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane?

The IUPAC name of [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane (CID 155743025) is [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane.

What is the SMILES notation for [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane?

The canonical SMILES for [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane is C=C1N(Cc2nc3ccc(Cl)cc3n2NNC(=O)[P+](C)(C)CO)c2cnccc2C12CCNCC2.CC.

What is the InChIKey of [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane?

The InChIKey is JUJDJYGPYDFOEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29ClN7O2P.C2H6/c1-16-24(7-10-26-11-8-24)18-6-9-27-13-21(18)31(16)14-22-28-19-5-4-17(25)12-20(19)32(22)30-29-23(34)35(2,3)15-33;1-2/h4-6,9,12-13,26,30,33H,1,7-8,10-11,14-15H2,2-3H3;1-2H3/p+1.

What are the key properties of [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane?

[[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane has a molecular weight of 545.05 g/mol, XLogP of 4.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane is sourced from PubChem (CID 155743025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).