1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C21H26IN7 — CID 111014800

About 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014800) has the molecular formula C21H26IN7 and a molecular weight of 503.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111014800
• Molecular Formula: C21H26IN7
• Molecular Weight: 503.39 g/mol
• Exact Mass: 503.13
• IUPAC Name: 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C21H25N7.HI/c1-3-22-21(25-14-20-27-26-19-6-4-5-11-28(19)20)23-10-9-16-13-24-18-12-15(2)7-8-17(16)18;/h4-8,11-13,24H,3,9-10,14H2,1-2H3,(H2,22,23,25);1H
• InChIKey: DKRBBAKOVRSCJF-UHFFFAOYSA-N
• XLogP: 3.43
• 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	503.39
LogP ≤ 5	3.43
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-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014800) is 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCc1c[nH]c2cc(C)ccc12.I.

What is the InChIKey of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is DKRBBAKOVRSCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7.HI/c1-3-22-21(25-14-20-27-26-19-6-4-5-11-28(19)20)23-10-9-16-13-24-18-12-15(2)7-8-17(16)18;/h4-8,11-13,24H,3,9-10,14H2,1-2H3,(H2,22,23,25);1H.

What are the key properties of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).