2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C24H28FIN6 — CID 111888248

About 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111888248) has the molecular formula C24H28FIN6 and a molecular weight of 546.43 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111888248
• Molecular Formula: C24H28FIN6
• Molecular Weight: 546.43 g/mol
• Exact Mass: 546.14
• IUPAC Name: 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C24H27FN6.HI/c1-2-26-24(27-11-10-20-15-28-23-12-21(25)8-9-22(20)23)29-13-19-14-30-31(17-19)16-18-6-4-3-5-7-18;/h3-9,12,14-15,17,28H,2,10-11,13,16H2,1H3,(H2,26,27,29);1H
• InChIKey: JJJKRRVXPFRTNY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 70.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111888248) is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCCc1c[nH]c2cc(F)ccc12.I.

What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is JJJKRRVXPFRTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6.HI/c1-2-26-24(27-11-10-20-15-28-23-12-21(25)8-9-22(20)23)29-13-19-14-30-31(17-19)16-18-6-4-3-5-7-18;/h3-9,12,14-15,17,28H,2,10-11,13,16H2,1H3,(H2,26,27,29);1H.

What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 546.43 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111888248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).