1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

C16H20FIN6O — CID 111601881

IUPAC1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1noc(C)n1.I
InChIInChI=1S/C16H19FN6O.HI/c1-10-22-15(23-24-10)9-21-16(18-2)19-6-5-11-8-20-14-7-12(17)3-4-13(11)14;/h3-4,7-8,20H,5-6,9H2,1-2H3,(H2,18,19,21);1H
InChIKeySUHQNLBRFWZQIS-UHFFFAOYSA-N
MW458.28 g/mol
LogP2.52
Rot. Bonds5

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111601881) has the molecular formula C16H20FIN6O and a molecular weight of 458.28 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111601881
Molecular FormulaC16H20FIN6O
Molecular Weight458.28 g/mol
Exact Mass458.07
IUPAC Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1noc(C)n1.I
InChIInChI=1S/C16H19FN6O.HI/c1-10-22-15(23-24-10)9-21-16(18-2)19-6-5-11-8-20-14-7-12(17)3-4-13(11)14;/h3-4,7-8,20H,5-6,9H2,1-2H3,(H2,18,19,21);1H
InChIKeySUHQNLBRFWZQIS-UHFFFAOYSA-N
XLogP2.52
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-bromothiophen-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111887684
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111889098
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111887999
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354047
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111973535
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368165
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111621081
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111887912
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111973536
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111887712

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 111601881) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCc1noc(C)n1.I.
What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is SUHQNLBRFWZQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O.HI/c1-10-22-15(23-24-10)9-21-16(18-2)19-6-5-11-8-20-14-7-12(17)3-4-13(11)14;/h3-4,7-8,20H,5-6,9H2,1-2H3,(H2,18,19,21);1H.
What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111601881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).