2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

C18H28IN5O2S — CID 110996204

About 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 110996204) has the molecular formula C18H28IN5O2S and a molecular weight of 505.43 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110996204
• Molecular Formula: C18H28IN5O2S
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.10
• IUPAC Name: 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN1CCCS1(=O)=O)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C18H27N5O2S.HI/c1-2-19-18(21-10-12-23-11-5-13-26(23,24)25)20-9-8-15-14-22-17-7-4-3-6-16(15)17;/h3-4,6-7,14,22H,2,5,8-13H2,1H3,(H2,19,20,21);1H
• InChIKey: NEAQNOQLGKVKRX-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 89.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	1.92
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-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 110996204) is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCCS1(=O)=O)NCCc1c[nH]c2ccccc12.I.

What is the InChIKey of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is NEAQNOQLGKVKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S.HI/c1-2-19-18(21-10-12-23-11-5-13-26(23,24)25)20-9-8-15-14-22-17-7-4-3-6-16(15)17;/h3-4,6-7,14,22H,2,5,8-13H2,1H3,(H2,19,20,21);1H.

What are the key properties of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 505.43 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110996204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).