N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C21H26IN5O2 — CID 111168658

About N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111168658) has the molecular formula C21H26IN5O2 and a molecular weight of 507.38 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111168658
• Molecular Formula: C21H26IN5O2
• Molecular Weight: 507.38 g/mol
• Exact Mass: 507.11
• IUPAC Name: N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cc2ccccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C21H25N5O2.HI/c1-2-22-21(23-15-17-14-16-6-3-4-7-18(16)24-17)26-11-9-25(10-12-26)20(27)19-8-5-13-28-19;/h3-8,13-14,24H,2,9-12,15H2,1H3,(H,22,23);1H
• InChIKey: LOLKHKLIECWBTN-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 76.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
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 N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111168658) is N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc2ccccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is LOLKHKLIECWBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.HI/c1-2-22-21(23-15-17-14-16-6-3-4-7-18(16)24-17)26-11-9-25(10-12-26)20(27)19-8-5-13-28-19;/h3-8,13-14,24H,2,9-12,15H2,1H3,(H,22,23);1H.

What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).