1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C20H29FIN5O — CID 111147806

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111147806) has the molecular formula C20H29FIN5O and a molecular weight of 501.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111147806
• Molecular Formula: C20H29FIN5O
• Molecular Weight: 501.39 g/mol
• Exact Mass: 501.14
• IUPAC Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1=O)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C20H28FN5O.HI/c1-2-22-20(23-9-4-12-26-11-3-5-19(26)27)24-10-8-15-14-25-18-13-16(21)6-7-17(15)18;/h6-7,13-14,25H,2-5,8-12H2,1H3,(H2,22,23,24);1H
• InChIKey: WEUHCCQEZLASPA-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111147806) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCc1c[nH]c2cc(F)ccc12.I.

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

The InChIKey is WEUHCCQEZLASPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.HI/c1-2-22-20(23-9-4-12-26-11-3-5-19(26)27)24-10-8-15-14-25-18-13-16(21)6-7-17(15)18;/h6-7,13-14,25H,2-5,8-12H2,1H3,(H2,22,23,24);1H.

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

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111147806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).