1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C22H29FIN5O — CID 111787804

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111787804) has the molecular formula C22H29FIN5O and a molecular weight of 525.41 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111787804
• Molecular Formula: C22H29FIN5O
• Molecular Weight: 525.41 g/mol
• Exact Mass: 525.14
• IUPAC Name: 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C22H28FN5O.HI/c1-24-22(25-9-8-16-14-26-19-7-6-17(23)13-18(16)19)27-15-20(21-5-4-12-29-21)28-10-2-3-11-28;/h4-7,12-14,20,26H,2-3,8-11,15H2,1H3,(H2,24,25,27);1H
• InChIKey: OXKKVHGAWBNOKN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 68.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
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-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111787804) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC(c1ccco1)N1CCCC1.I.

What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is OXKKVHGAWBNOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O.HI/c1-24-22(25-9-8-16-14-26-19-7-6-17(23)13-18(16)19)27-15-20(21-5-4-12-29-21)28-10-2-3-11-28;/h4-7,12-14,20,26H,2-3,8-11,15H2,1H3,(H2,24,25,27);1H.

What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 525.41 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-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111787804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).