4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

C21H26IN5O3 — CID 119130400

About 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119130400) has the molecular formula C21H26IN5O3 and a molecular weight of 523.38 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 119130400
• Molecular Formula: C21H26IN5O3
• Molecular Weight: 523.38 g/mol
• Exact Mass: 523.11
• IUPAC Name: 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCN1C(=O)Cc2ccccc21)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C21H25N5O3.HI/c1-22-21(23-8-9-26-17-6-3-2-5-16(17)15-19(26)27)25-12-10-24(11-13-25)20(28)18-7-4-14-29-18;/h2-7,14H,8-13,15H2,1H3,(H,22,23);1H
• InChIKey: MXHZYLHJGYTPST-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
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 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 119130400) is 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCN1C(=O)Cc2ccccc21)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is MXHZYLHJGYTPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.HI/c1-22-21(23-8-9-26-17-6-3-2-5-16(17)15-19(26)27)25-12-10-24(11-13-25)20(28)18-7-4-14-29-18;/h2-7,14H,8-13,15H2,1H3,(H,22,23);1H.

What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 523.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119130400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).