1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide

C16H24FIN4O2S — CID 111888214

IUPAC1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C16H23FN4O2S.HI/c1-3-18-16(20-8-9-24(2,22)23)19-7-6-12-11-21-15-10-13(17)4-5-14(12)15;/h4-5,10-11,21H,3,6-9H2,1-2H3,(H2,18,19,20);1H
InChIKeyZJECRZFOYMCCFL-UHFFFAOYSA-N
MW482.36 g/mol
LogP2.07
Rot. Bonds7

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111888214) has the molecular formula C16H24FIN4O2S and a molecular weight of 482.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111888214
Molecular FormulaC16H24FIN4O2S
Molecular Weight482.36 g/mol
Exact Mass482.06
IUPAC Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C16H23FN4O2S.HI/c1-3-18-16(20-8-9-24(2,22)23)19-7-6-12-11-21-15-10-13(17)4-5-14(12)15;/h4-5,10-11,21H,3,6-9H2,1-2H3,(H2,18,19,20);1H
InChIKeyZJECRZFOYMCCFL-UHFFFAOYSA-N
XLogP2.07
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 52.07
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

1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888575
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111888445
3-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111888210
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111887827
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111888571
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888842
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111972314
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-methoxypentyl)guanidine
CID 111888613
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246592
2-(4-ethoxybutyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888617
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111246593
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111888256

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111888214) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)NCCc1c[nH]c2cc(F)ccc12.I.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is ZJECRZFOYMCCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2S.HI/c1-3-18-16(20-8-9-24(2,22)23)19-7-6-12-11-21-15-10-13(17)4-5-14(12)15;/h4-5,10-11,21H,3,6-9H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 482.36 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111888214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).