N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

C22H32IN7 — CID 110985179

About N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 110985179) has the molecular formula C22H32IN7 and a molecular weight of 521.45 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
• PubChem CID: 110985179
• Molecular Formula: C22H32IN7
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCc2ccccc21.I
• InChI: InChI=1S/C22H31N7.HI/c1-2-23-22(29-14-9-19-7-3-4-8-20(19)29)26-12-6-13-27-15-17-28(18-16-27)21-24-10-5-11-25-21;/h3-5,7-8,10-11H,2,6,9,12-18H2,1H3,(H,23,26);1H
• InChIKey: DIBYMNPWADMVCL-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 59.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 110985179) is N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCc2ccccc21.I.

What is the InChIKey of N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

The InChIKey is DIBYMNPWADMVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7.HI/c1-2-23-22(29-14-9-19-7-3-4-8-20(19)29)26-12-6-13-27-15-17-28(18-16-27)21-24-10-5-11-25-21;/h3-5,7-8,10-11H,2,6,9,12-18H2,1H3,(H,23,26);1H.

What are the key properties of N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?

N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110985179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).