1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C24H31FIN5O — CID 111888608

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111888608) has the molecular formula C24H31FIN5O and a molecular weight of 551.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111888608
• Molecular Formula: C24H31FIN5O
• Molecular Weight: 551.45 g/mol
• Exact Mass: 551.16
• IUPAC Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1N1CCOCC1)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C24H30FN5O.HI/c1-2-26-24(27-10-9-18-16-28-22-15-20(25)7-8-21(18)22)29-17-19-5-3-4-6-23(19)30-11-13-31-14-12-30;/h3-8,15-16,28H,2,9-14,17H2,1H3,(H2,26,27,29);1H
• InChIKey: HFYANXYNPMZRPC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 64.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
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 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111888608) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1N1CCOCC1)NCCc1c[nH]c2cc(F)ccc12.I.

What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is HFYANXYNPMZRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O.HI/c1-2-26-24(27-10-9-18-16-28-22-15-20(25)7-8-21(18)22)29-17-19-5-3-4-6-23(19)30-11-13-31-14-12-30;/h3-8,15-16,28H,2,9-14,17H2,1H3,(H2,26,27,29);1H.

What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 551.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111888608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).