1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C24H33FIN5O — CID 111973411

About 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111973411) has the molecular formula C24H33FIN5O and a molecular weight of 553.46 g/mol. Its IUPAC name is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111973411
• Molecular Formula: C24H33FIN5O
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.17
• IUPAC Name: 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(OCCCN(C)C)cc1.I
• InChI: InChI=1S/C24H32FN5O.HI/c1-26-24(27-12-11-19-17-28-23-10-7-20(25)15-22(19)23)29-16-18-5-8-21(9-6-18)31-14-4-13-30(2)3;/h5-10,15,17,28H,4,11-14,16H2,1-3H3,(H2,26,27,29);1H
• InChIKey: NWYVOEZQRYIBPY-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 64.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111973411) is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(OCCCN(C)C)cc1.I.

What is the InChIKey of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is NWYVOEZQRYIBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O.HI/c1-26-24(27-12-11-19-17-28-23-10-7-20(25)15-22(19)23)29-16-18-5-8-21(9-6-18)31-14-4-13-30(2)3;/h5-10,15,17,28H,4,11-14,16H2,1-3H3,(H2,26,27,29);1H.

What are the key properties of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 553.46 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111973411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).