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

C20H24FIN4O — CID 111989106

IUPAC1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C20H23FN4O.HI/c1-2-22-20(25-12-14-3-6-17(26)7-4-14)23-10-9-15-13-24-19-8-5-16(21)11-18(15)19;/h3-8,11,13,24,26H,2,9-10,12H2,1H3,(H2,22,23,25);1H
InChIKeyXQRQOFJDHHQHQL-UHFFFAOYSA-N
MW482.34 g/mol
LogP3.93
Rot. Bonds6

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

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111989106) has the molecular formula C20H24FIN4O and a molecular weight of 482.34 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111989106
Molecular FormulaC20H24FIN4O
Molecular Weight482.34 g/mol
Exact Mass482.10
IUPAC Name1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C20H23FN4O.HI/c1-2-22-20(25-12-14-3-6-17(26)7-4-14)23-10-9-15-13-24-19-8-5-16(21)11-18(15)19;/h3-8,11,13,24,26H,2,9-10,12H2,1H3,(H2,22,23,25);1H
InChIKeyXQRQOFJDHHQHQL-UHFFFAOYSA-N
XLogP3.93
TPSA72.44 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972421
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111973459
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972422
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111972188
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111972921
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111972554
N-ethyl-3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111972474
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972914
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111973266
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
3-[[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111972968
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111888571

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111989106) is 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)cc1)NCCc1c[nH]c2ccc(F)cc12.I.
What is the InChIKey of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XQRQOFJDHHQHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O.HI/c1-2-22-20(25-12-14-3-6-17(26)7-4-14)23-10-9-15-13-24-19-8-5-16(21)11-18(15)19;/h3-8,11,13,24,26H,2,9-10,12H2,1H3,(H2,22,23,25);1H.
What are the key properties of 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 482.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111989106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).