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

C21H28FIN6 — CID 111888844

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

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111888844) has the molecular formula C21H28FIN6 and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111888844
• Molecular Formula: C21H28FIN6
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N(C)C)NCCc1c[nH]c2cc(F)ccc12.I
• InChI: InChI=1S/C21H27FN6.HI/c1-4-23-21(27-14-16-6-5-10-24-20(16)28(2)3)25-11-9-15-13-26-19-12-17(22)7-8-18(15)19;/h5-8,10,12-13,26H,4,9,11,14H2,1-3H3,(H2,23,25,27);1H
• InChIKey: KJFYIBOZHVACGH-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-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111888844) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N(C)C)NCCc1c[nH]c2cc(F)ccc12.I.

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

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

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

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-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-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111888844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).