1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C21H33FIN5 — CID 111316663

About 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111316663) has the molecular formula C21H33FIN5 and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111316663
• Molecular Formula: C21H33FIN5
• Molecular Weight: 501.43 g/mol
• Exact Mass: 501.18
• IUPAC Name: 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1c[nH]c2cc(F)ccc12)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C21H32FN5.HI/c1-4-23-21(26-18-8-11-27(12-9-18)15(2)3)24-10-7-16-14-25-20-13-17(22)5-6-19(16)20;/h5-6,13-15,18,25H,4,7-12H2,1-3H3,(H2,23,24,26);1H
• InChIKey: LFWLCOLDSDARQF-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 55.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.43
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111316663) is 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CCc1c[nH]c2cc(F)ccc12)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is LFWLCOLDSDARQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5.HI/c1-4-23-21(26-18-8-11-27(12-9-18)15(2)3)24-10-7-16-14-25-20-13-17(22)5-6-19(16)20;/h5-6,13-15,18,25H,4,7-12H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 501.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111316663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).