1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C20H23ClIN7 — CID 111780182

About 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111780182) has the molecular formula C20H23ClIN7 and a molecular weight of 523.81 g/mol. Its IUPAC name is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111780182
• Molecular Formula: C20H23ClIN7
• Molecular Weight: 523.81 g/mol
• Exact Mass: 523.07
• IUPAC Name: 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCc1c[nH]c2ccc(Cl)cc12.I
• InChI: InChI=1S/C20H22ClN7.HI/c1-2-22-20(25-13-19-27-26-18-5-3-4-10-28(18)19)23-9-8-14-12-24-17-7-6-15(21)11-16(14)17;/h3-7,10-12,24H,2,8-9,13H2,1H3,(H2,22,23,25);1H
• InChIKey: NPWDJSBLZKBXLH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 82.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.81
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111780182) is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCc1c[nH]c2ccc(Cl)cc12.I.

What is the InChIKey of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is NPWDJSBLZKBXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7.HI/c1-2-22-20(25-13-19-27-26-18-5-3-4-10-28(18)19)23-9-8-14-12-24-17-7-6-15(21)11-16(14)17;/h3-7,10-12,24H,2,8-9,13H2,1H3,(H2,22,23,25);1H.

What are the key properties of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 523.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111780182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).