1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C22H36IN5O — CID 111784235

About 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111784235) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111784235
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCOCC1)NCCc1c[nH]c2c(C)cccc12.I
• InChI: InChI=1S/C22H35N5O.HI/c1-5-23-21(26-16-22(3,4)27-11-13-28-14-12-27)24-10-9-18-15-25-20-17(2)7-6-8-19(18)20;/h6-8,15,25H,5,9-14,16H2,1-4H3,(H2,23,24,26);1H
• InChIKey: MIPWSMGEDXIYML-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 64.68 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	513.47
LogP ≤ 5	3.30
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 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111784235) is 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCCc1c[nH]c2c(C)cccc12.I.

What is the InChIKey of 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is MIPWSMGEDXIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-5-23-21(26-16-22(3,4)27-11-13-28-14-12-27)24-10-9-18-15-25-20-17(2)7-6-8-19(18)20;/h6-8,15,25H,5,9-14,16H2,1-4H3,(H2,23,24,26);1H.

What are the key properties of 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111784235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).