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

C21H30IN5O3 — CID 119131907

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

N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119131907) has the molecular formula C21H30IN5O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 119131907
• Molecular Formula: C21H30IN5O3
• Molecular Weight: 527.41 g/mol
• Exact Mass: 527.14
• IUPAC Name: N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCN1C(=O)Cc2ccccc21)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C21H29N5O3.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;/h2-3,5-6,18H,4,7-15H2,1H3,(H,22,23);1H
• InChIKey: JIPJTUPBGYOWSK-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 77.48 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	527.41
LogP ≤ 5	1.09
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 N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 119131907) is N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCN1C(=O)Cc2ccccc21)N1CCN(C(=O)C2CCCO2)CC1.I.

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

The InChIKey is JIPJTUPBGYOWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.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;/h2-3,5-6,18H,4,7-15H2,1H3,(H,22,23);1H.

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

N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119131907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).