1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C21H26FIN4O2 — CID 111972365

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(OC)c1)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C21H25FN4O2.HI/c1-23-21(25-10-11-28-18-5-3-4-17(13-18)27-2)24-9-8-15-14-26-20-7-6-16(22)12-19(15)20;/h3-7,12-14,26H,8-11H2,1-2H3,(H2,23,24,25);1H
InChIKeyFRVQDFPIOKGWNR-UHFFFAOYSA-N
MW512.37 g/mol
LogP3.72
Rot. Bonds8

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111972365) has the molecular formula C21H26FIN4O2 and a molecular weight of 512.37 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111972365
Molecular FormulaC21H26FIN4O2
Molecular Weight512.37 g/mol
Exact Mass512.11
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(OC)c1)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C21H25FN4O2.HI/c1-23-21(25-10-11-28-18-5-3-4-17(13-18)27-2)24-9-8-15-14-26-20-7-6-16(22)12-19(15)20;/h3-7,12-14,26H,8-11H2,1-2H3,(H2,23,24,25);1H
InChIKeyFRVQDFPIOKGWNR-UHFFFAOYSA-N
XLogP3.72
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972911
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111788823
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111788155
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111972956
2-[3-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111972742
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111973299
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111973411
1-tert-butyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111547136
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111972663

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111972365) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1cccc(OC)c1)NCCc1c[nH]c2ccc(F)cc12.I.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is FRVQDFPIOKGWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2.HI/c1-23-21(25-10-11-28-18-5-3-4-17(13-18)27-2)24-9-8-15-14-26-20-7-6-16(22)12-19(15)20;/h3-7,12-14,26H,8-11H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.37 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111972365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).