2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C22H25FIN5 — CID 111521700

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111521700) has the molecular formula C22H25FIN5 and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111521700
• Molecular Formula: C22H25FIN5
• Molecular Weight: 505.38 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C#N)ccc1F)NCCc1c[nH]c2cccc(C)c12.I
• InChI: InChI=1S/C22H24FN5.HI/c1-3-25-22(28-14-18-11-16(12-24)7-8-19(18)23)26-10-9-17-13-27-20-6-4-5-15(2)21(17)20;/h4-8,11,13,27H,3,9-10,14H2,1-2H3,(H2,25,26,28);1H
• InChIKey: RRLYBUKHPVZASR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 76.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
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 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111521700) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NCCc1c[nH]c2cccc(C)c12.I.

What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is RRLYBUKHPVZASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5.HI/c1-3-25-22(28-14-18-11-16(12-24)7-8-19(18)23)26-10-9-17-13-27-20-6-4-5-15(2)21(17)20;/h4-8,11,13,27H,3,9-10,14H2,1-2H3,(H2,25,26,28);1H.

What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 505.38 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111521700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).