N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H30IN7 — CID 111206639

About N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206639) has the molecular formula C21H30IN7 and a molecular weight of 507.42 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111206639
• Molecular Formula: C21H30IN7
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCC(C)N1CCc2ccccc21)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C21H29N7.HI/c1-17(28-11-8-18-6-3-4-7-19(18)28)16-25-20(22-2)26-12-14-27(15-13-26)21-23-9-5-10-24-21;/h3-7,9-10,17H,8,11-16H2,1-2H3,(H,22,25);1H
• InChIKey: YIUXCELNAIKEKR-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 59.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206639) is N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC(C)N1CCc2ccccc21)N1CCN(c2ncccn2)CC1.I.

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

The InChIKey is YIUXCELNAIKEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7.HI/c1-17(28-11-8-18-6-3-4-7-19(18)28)16-25-20(22-2)26-12-14-27(15-13-26)21-23-9-5-10-24-21;/h3-7,9-10,17H,8,11-16H2,1-2H3,(H,22,25);1H.

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

N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).