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

C21H26FIN4O2 — CID 111044831

IUPAC1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2c[nH]c3cc(F)ccc23)c1.I
InChIInChI=1S/C21H25FN4O2.HI/c1-3-27-16-6-8-20(28-4-2)19(12-16)26-21(23)24-10-9-14-13-25-18-11-15(22)5-7-17(14)18;/h5-8,11-13,25H,3-4,9-10H2,1-2H3,(H3,23,24,26);1H
InChIKeySVJAKGBMVXTKIK-UHFFFAOYSA-N
MW512.37 g/mol
LogP4.69
Rot. Bonds8

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

1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111044831) has the molecular formula C21H26FIN4O2 and a molecular weight of 512.37 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111044831
Molecular FormulaC21H26FIN4O2
Molecular Weight512.37 g/mol
Exact Mass512.11
IUPAC Name1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2c[nH]c3cc(F)ccc23)c1.I
InChIInChI=1S/C21H25FN4O2.HI/c1-3-27-16-6-8-20(28-4-2)19(12-16)26-21(23)24-10-9-14-13-25-18-11-15(22)5-7-17(14)18;/h5-8,11-13,25H,3-4,9-10H2,1-2H3,(H3,23,24,26);1H
InChIKeySVJAKGBMVXTKIK-UHFFFAOYSA-N
XLogP4.69
TPSA84.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 54.69
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-(2,5-dimethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111044812
1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097125
1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111095528
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111813881
1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051379
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
2-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111024581
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111802087

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111044831) is 1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CCc2c[nH]c3cc(F)ccc23)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SVJAKGBMVXTKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2.HI/c1-3-27-16-6-8-20(28-4-2)19(12-16)26-21(23)24-10-9-14-13-25-18-11-15(22)5-7-17(14)18;/h5-8,11-13,25H,3-4,9-10H2,1-2H3,(H3,23,24,26);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 512.37 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111044831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).