N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C23H29FIN5O2 — CID 111887666

About N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111887666) has the molecular formula C23H29FIN5O2 and a molecular weight of 553.42 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111887666
• Molecular Formula: C23H29FIN5O2
• Molecular Weight: 553.42 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: CCNC(=O)COc1cccc(CN/C(=N\C)NCCc2c[nH]c3cc(F)ccc23)c1.I
• InChI: InChI=1S/C23H28FN5O2.HI/c1-3-26-22(30)15-31-19-6-4-5-16(11-19)13-29-23(25-2)27-10-9-17-14-28-21-12-18(24)7-8-20(17)21;/h4-8,11-12,14,28H,3,9-10,13,15H2,1-2H3,(H,26,30)(H2,25,27,29);1H
• InChIKey: LTERWXRSFXTLPN-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 90.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
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-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111887666) is N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(CN/C(=N\C)NCCc2c[nH]c3cc(F)ccc23)c1.I.

What is the InChIKey of N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

The InChIKey is LTERWXRSFXTLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2.HI/c1-3-26-22(30)15-31-19-6-4-5-16(11-19)13-29-23(25-2)27-10-9-17-14-28-21-12-18(24)7-8-20(17)21;/h4-8,11-12,14,28H,3,9-10,13,15H2,1-2H3,(H,26,30)(H2,25,27,29);1H.

What are the key properties of N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?

N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 553.42 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111887666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).