N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C22H27FIN5O — CID 111972457

About N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111972457) has the molecular formula C22H27FIN5O and a molecular weight of 523.39 g/mol. Its IUPAC name is N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111972457
• Molecular Formula: C22H27FIN5O
• Molecular Weight: 523.39 g/mol
• Exact Mass: 523.12
• IUPAC Name: N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)NCc1ccccc1)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C22H26FN5O.HI/c1-24-22(26-12-10-21(29)28-14-16-5-3-2-4-6-16)25-11-9-17-15-27-20-8-7-18(23)13-19(17)20;/h2-8,13,15,27H,9-12,14H2,1H3,(H,28,29)(H2,24,25,26);1H
• InChIKey: JBQBGOXIOLWEEN-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 81.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

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-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111972457) is N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NCc1ccccc1)NCCc1c[nH]c2ccc(F)cc12.I.

What is the InChIKey of N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is JBQBGOXIOLWEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.HI/c1-24-22(26-12-10-21(29)28-14-16-5-3-2-4-6-16)25-11-9-17-15-27-20-8-7-18(23)13-19(17)20;/h2-8,13,15,27H,9-12,14H2,1H3,(H,28,29)(H2,24,25,26);1H.

What are the key properties of N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111972457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).