1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide

C21H33FIN5O — CID 111888432

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111888432) has the molecular formula C21H33FIN5O and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111888432
• Molecular Formula: C21H33FIN5O
• Molecular Weight: 517.43 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN1CCOC)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C21H32FN5O.HI/c1-3-23-21(26-15-18-5-4-10-27(18)11-12-28-2)24-9-8-16-14-25-20-13-17(22)6-7-19(16)20;/h6-7,13-14,18,25H,3-5,8-12,15H2,1-2H3,(H2,23,24,26);1H
• InChIKey: XMGWJUZTJWOEHR-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 64.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	3.13
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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide (CID 111888432) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CCOC)NCCc1c[nH]c2cc(F)ccc12.I.

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

The InChIKey is XMGWJUZTJWOEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O.HI/c1-3-23-21(26-15-18-5-4-10-27(18)11-12-28-2)24-9-8-16-14-25-20-13-17(22)6-7-19(16)20;/h6-7,13-14,18,25H,3-5,8-12,15H2,1-2H3,(H2,23,24,26);1H.

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

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 517.43 g/mol, XLogP of 3.13, 9 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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111888432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).