N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C21H27FIN7O — CID 109436532

About N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109436532) has the molecular formula C21H27FIN7O and a molecular weight of 539.40 g/mol. Its IUPAC name is N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109436532
• Molecular Formula: C21H27FIN7O
• Molecular Weight: 539.40 g/mol
• Exact Mass: 539.13
• IUPAC Name: N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1c[nH]c2ccc(F)cc12)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H26FN7O.HI/c1-3-23-21(24-7-6-15-11-25-19-5-4-16(22)10-18(15)19)28-8-9-29(20(30)14-28)17-12-26-27(2)13-17;/h4-5,10-13,25H,3,6-9,14H2,1-2H3,(H,23,24);1H
• InChIKey: PCBFMYIFOGBHTL-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 81.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.40
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
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 N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109436532) is N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1c[nH]c2ccc(F)cc12)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is PCBFMYIFOGBHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O.HI/c1-3-23-21(24-7-6-15-11-25-19-5-4-16(22)10-18(15)19)28-8-9-29(20(30)14-28)17-12-26-27(2)13-17;/h4-5,10-13,25H,3,6-9,14H2,1-2H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 539.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).