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

C20H24FN5 — CID 111888995

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

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine (PubChem CID 111888995) has the molecular formula C20H24FN5 and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
• PubChem CID: 111888995
• Molecular Formula: C20H24FN5
• Molecular Weight: 353.45 g/mol
• Exact Mass: 353.20
• IUPAC Name: 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1cccc(C)n1)NCCc1c[nH]c2cc(F)ccc12
• InChI: InChI=1S/C20H24FN5/c1-3-22-20(25-13-17-6-4-5-14(2)26-17)23-10-9-15-12-24-19-11-16(21)7-8-18(15)19/h4-8,11-12,24H,3,9-10,13H2,1-2H3,(H2,22,23,25)
• InChIKey: GGSBLCRMPJPBGO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 65.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.45
LogP ≤ 5	3.31
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine (CID 111888995) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine.

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

The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cccc(C)n1)NCCc1c[nH]c2cc(F)ccc12.

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

The InChIKey is GGSBLCRMPJPBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5/c1-3-22-20(25-13-17-6-4-5-14(2)26-17)23-10-9-15-12-24-19-11-16(21)7-8-18(15)19/h4-8,11-12,24H,3,9-10,13H2,1-2H3,(H2,22,23,25).

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

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine has a molecular weight of 353.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111888995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).