1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C22H26IN7 — CID 111341700

About 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111341700) has the molecular formula C22H26IN7 and a molecular weight of 515.40 g/mol. Its IUPAC name is 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111341700
• Molecular Formula: C22H26IN7
• Molecular Weight: 515.40 g/mol
• Exact Mass: 515.13
• IUPAC Name: 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1ccc2ccccc21)NCc1nncn1-c1ccccc1.I
• InChI: InChI=1S/C22H25N7.HI/c1-23-22(24-13-7-14-28-15-12-18-8-5-6-11-20(18)28)25-16-21-27-26-17-29(21)19-9-3-2-4-10-19;/h2-6,8-12,15,17H,7,13-14,16H2,1H3,(H2,23,24,25);1H
• InChIKey: PKGPDGRGQQREHD-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111341700) is 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCn1ccc2ccccc21)NCc1nncn1-c1ccccc1.I.

What is the InChIKey of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is PKGPDGRGQQREHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7.HI/c1-23-22(24-13-7-14-28-15-12-18-8-5-6-11-20(18)28)25-16-21-27-26-17-29(21)19-9-3-2-4-10-19;/h2-6,8-12,15,17H,7,13-14,16H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111341700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).