2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C17H24ClIN4O2S — CID 111780922

About 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111780922) has the molecular formula C17H24ClIN4O2S and a molecular weight of 510.83 g/mol. Its IUPAC name is 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111780922
• Molecular Formula: C17H24ClIN4O2S
• Molecular Weight: 510.83 g/mol
• Exact Mass: 510.04
• IUPAC Name: 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1c[nH]c2ccc(Cl)cc12)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C17H23ClN4O2S.HI/c1-2-19-17(22-14-6-8-25(23,24)11-14)20-7-5-12-10-21-16-4-3-13(18)9-15(12)16;/h3-4,9-10,14,21H,2,5-8,11H2,1H3,(H2,19,20,22);1H
• InChIKey: RPBAPRZAXMHZEE-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 86.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.83
LogP ≤ 5	2.72
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-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111780922) is 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1c[nH]c2ccc(Cl)cc12)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The InChIKey is RPBAPRZAXMHZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S.HI/c1-2-19-17(22-14-6-8-25(23,24)11-14)20-7-5-12-10-21-16-4-3-13(18)9-15(12)16;/h3-4,9-10,14,21H,2,5-8,11H2,1H3,(H2,19,20,22);1H.

What are the key properties of 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 510.83 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111780922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).