3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C22H32IN5OS — CID 109456253

About 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 109456253) has the molecular formula C22H32IN5OS and a molecular weight of 541.50 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109456253
• Molecular Formula: C22H32IN5OS
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.14
• IUPAC Name: 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1c(C)[nH]c2ccccc12)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C22H31N5OS.HI/c1-6-23-22(27(4)13-17-14-29-21(26-17)16(3)28-5)24-12-11-18-15(2)25-20-10-8-7-9-19(18)20;/h7-10,14,16,25H,6,11-13H2,1-5H3,(H,23,24);1H
• InChIKey: DFEOTWPIJSELSP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 65.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 109456253) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1c(C)[nH]c2ccccc12)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is DFEOTWPIJSELSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS.HI/c1-6-23-22(27(4)13-17-14-29-21(26-17)16(3)28-5)24-12-11-18-15(2)25-20-10-8-7-9-19(18)20;/h7-10,14,16,25H,6,11-13H2,1-5H3,(H,23,24);1H.

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

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 541.50 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109456253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).