2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H28FIN6 — CID 109407293

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 109407293) has the molecular formula C21H28FIN6 and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109407293
• Molecular Formula: C21H28FIN6
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(N(C)C)n1)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C21H27FN6.HI/c1-4-23-21(26-14-17-6-5-7-20(27-17)28(2)3)24-11-10-15-13-25-19-9-8-16(22)12-18(15)19;/h5-9,12-13,25H,4,10-11,14H2,1-3H3,(H2,23,24,26);1H
• InChIKey: GKXKRPQSYZDJED-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 68.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	3.68
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-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 109407293) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)n1)NCCc1c[nH]c2ccc(F)cc12.I.

What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is GKXKRPQSYZDJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6.HI/c1-4-23-21(26-14-17-6-5-7-20(27-17)28(2)3)24-11-10-15-13-25-19-9-8-16(22)12-18(15)19;/h5-9,12-13,25H,4,10-11,14H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 510.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109407293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).