N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

C23H29IN6O — CID 111495407

About N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 111495407) has the molecular formula C23H29IN6O and a molecular weight of 532.43 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
• PubChem CID: 111495407
• Molecular Formula: C23H29IN6O
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.14
• IUPAC Name: N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\Cc1ccc(OC)cc1)N1CCc2ccccc21.I
• InChI: InChI=1S/C23H28N6O.HI/c1-3-22-27-26-17-28(22)15-13-24-23(25-16-18-8-10-20(30-2)11-9-18)29-14-12-19-6-4-5-7-21(19)29;/h4-11,17H,3,12-16H2,1-2H3,(H,24,25);1H
• InChIKey: IRSVYINHJXHZDD-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 111495407) is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCc1nncn1CCN/C(=N\Cc1ccc(OC)cc1)N1CCc2ccccc21.I.

What is the InChIKey of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

The InChIKey is IRSVYINHJXHZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.HI/c1-3-22-27-26-17-28(22)15-13-24-23(25-16-18-8-10-20(30-2)11-9-18)29-14-12-19-6-4-5-7-21(19)29;/h4-11,17H,3,12-16H2,1-2H3,(H,24,25);1H.

What are the key properties of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111495407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).