2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C24H33FIN5O — CID 111972645

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

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111972645) has the molecular formula C24H33FIN5O and a molecular weight of 553.46 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111972645
• Molecular Formula: C24H33FIN5O
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCCN(C)C)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C24H32FN5O.HI/c1-4-26-24(27-12-11-18-16-28-22-10-9-20(25)15-21(18)22)29-17-19-7-5-6-8-23(19)31-14-13-30(2)3;/h5-10,15-16,28H,4,11-14,17H2,1-3H3,(H2,26,27,29);1H
• InChIKey: JNYOTXHSVLNWKG-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': '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 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111972645) is 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCCN(C)C)NCCc1c[nH]c2ccc(F)cc12.I.

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

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

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

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;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 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111972645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).