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

C17H24FIN4O2S — CID 111787958

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c[nH]c2ccc(F)cc12)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H23FN4O2S.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
InChIKeyUWJFTXVAVGKHPG-UHFFFAOYSA-N
MW494.37 g/mol
LogP2.21
Rot. Bonds5

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111787958) has the molecular formula C17H24FIN4O2S and a molecular weight of 494.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111787958
Molecular FormulaC17H24FIN4O2S
Molecular Weight494.37 g/mol
Exact Mass494.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c[nH]c2ccc(F)cc12)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H23FN4O2S.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
InChIKeyUWJFTXVAVGKHPG-UHFFFAOYSA-N
XLogP2.21
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780922
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111142884
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111142456
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 110996020
1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316663
N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide
CID 111973267
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141466
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]guanidine
CID 111141363
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111787958) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1c[nH]c2ccc(F)cc12)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UWJFTXVAVGKHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S.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 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 494.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111787958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).