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

C22H29FIN5OS — CID 111283640

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

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111283640) has the molecular formula C22H29FIN5OS and a molecular weight of 557.48 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111283640
• Molecular Formula: C22H29FIN5OS
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.11
• IUPAC Name: 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C22H28FN5OS.HI/c1-24-22(25-7-6-16-14-26-19-13-17(23)4-5-18(16)19)27-15-20(21-3-2-12-30-21)28-8-10-29-11-9-28;/h2-5,12-14,20,26H,6-11,15H2,1H3,(H2,24,25,27);1H
• InChIKey: LREBQKXMJAPVBC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 64.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111283640) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC(c1cccs1)N1CCOCC1.I.

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

The InChIKey is LREBQKXMJAPVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5OS.HI/c1-24-22(25-7-6-16-14-26-19-13-17(23)4-5-18(16)19)27-15-20(21-3-2-12-30-21)28-8-10-29-11-9-28;/h2-5,12-14,20,26H,6-11,15H2,1H3,(H2,24,25,27);1H.

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

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111283640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).