1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C22H36IN5O2 — CID 111658461

About 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111658461) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111658461
• Molecular Formula: C22H36IN5O2
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.19
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C22H35N5O2.HI/c1-4-23-21(26-15-22(3,28)16-27-9-11-29-12-10-27)24-8-7-18-14-25-20-13-17(2)5-6-19(18)20;/h5-6,13-14,25,28H,4,7-12,15-16H2,1-3H3,(H2,23,24,26);1H
• InChIKey: MDSYOEZOHQCUIR-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 84.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111658461) is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCc1c[nH]c2cc(C)ccc12.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is MDSYOEZOHQCUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-4-23-21(26-15-22(3,28)16-27-9-11-29-12-10-27)24-8-7-18-14-25-20-13-17(2)5-6-19(18)20;/h5-6,13-14,25,28H,4,7-12,15-16H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111658461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).