1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

C17H24FIN4OS — CID 119162811

IUPAC1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(O)CCSC1.I
InChIInChI=1S/C17H23FN4OS.HI/c1-19-16(22-10-17(23)5-7-24-11-17)20-6-4-12-9-21-15-8-13(18)2-3-14(12)15;/h2-3,8-9,21,23H,4-7,10-11H2,1H3,(H2,19,20,22);1H
InChIKeyMCAOASBCHWIOSL-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 119162811) has the molecular formula C17H24FIN4OS and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID119162811
Molecular FormulaC17H24FIN4OS
Molecular Weight478.38 g/mol
Exact Mass478.07
IUPAC Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(O)CCSC1.I
InChIInChI=1S/C17H23FN4OS.HI/c1-19-16(22-10-17(23)5-7-24-11-17)20-6-4-12-9-21-15-8-13(18)2-3-14(12)15;/h2-3,8-9,21,23H,4-7,10-11H2,1H3,(H2,19,20,22);1H
InChIKeyMCAOASBCHWIOSL-UHFFFAOYSA-N
XLogP2.50
TPSA72.44 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.50
H-Bond Donors ≤ 54
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-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111887994
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111887995
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111888124
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-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111888512
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354047
1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111691028
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]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111888170
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111694115
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111888114

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 119162811) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(O)CCSC1.I.
What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MCAOASBCHWIOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS.HI/c1-19-16(22-10-17(23)5-7-24-11-17)20-6-4-12-9-21-15-8-13(18)2-3-14(12)15;/h2-3,8-9,21,23H,4-7,10-11H2,1H3,(H2,19,20,22);1H.
What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119162811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).