N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C20H25FIN7O — CID 109432660

About N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109432660) has the molecular formula C20H25FIN7O and a molecular weight of 525.37 g/mol. Its IUPAC name is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109432660
• Molecular Formula: C20H25FIN7O
• Molecular Weight: 525.37 g/mol
• Exact Mass: 525.11
• IUPAC Name: N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2cc(F)ccc12)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C20H24FN7O.HI/c1-22-20(23-6-5-14-10-24-18-9-15(21)3-4-17(14)18)27-7-8-28(19(29)13-27)16-11-25-26(2)12-16;/h3-4,9-12,24H,5-8,13H2,1-2H3,(H,22,23);1H
• InChIKey: LIYCWPMJWJWGRE-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 81.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.37
LogP ≤ 5	2.13
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-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109432660) is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is LIYCWPMJWJWGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O.HI/c1-22-20(23-6-5-14-10-24-18-9-15(21)3-4-17(14)18)27-7-8-28(19(29)13-27)16-11-25-26(2)12-16;/h3-4,9-12,24H,5-8,13H2,1-2H3,(H,22,23);1H.

What are the key properties of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 525.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109432660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).