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

C22H30IN5O — CID 111974254

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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111974254) has the molecular formula C22H30IN5O and a molecular weight of 507.42 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111974254
• Molecular Formula: C22H30IN5O
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.15
• IUPAC Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OCC)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C22H29N5O.HI/c1-4-23-22(27-15-18-7-6-11-24-21(18)28-5-2)25-12-10-17-14-26-20-13-16(3)8-9-19(17)20;/h6-9,11,13-14,26H,4-5,10,12,15H2,1-3H3,(H2,23,25,27);1H
• InChIKey: PKDZJBGJVWJCMK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 74.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	4.19
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-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111974254) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)NCCc1c[nH]c2cc(C)ccc12.I.

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

The InChIKey is PKDZJBGJVWJCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.HI/c1-4-23-22(27-15-18-7-6-11-24-21(18)28-5-2)25-12-10-17-14-26-20-13-16(3)8-9-19(17)20;/h6-9,11,13-14,26H,4-5,10,12,15H2,1-3H3,(H2,23,25,27);1H.

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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111974254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).