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

C20H24FIN4 — CID 111788616

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccccc1C.I
InChIInChI=1S/C20H23FN4.HI/c1-14-5-3-4-6-15(14)12-25-20(22-2)23-10-9-16-13-24-19-8-7-17(21)11-18(16)19;/h3-8,11,13,24H,9-10,12H2,1-2H3,(H2,22,23,25);1H
InChIKeyHMIUROWOCGKCQT-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.14
Rot. Bonds5

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

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111788616) has the molecular formula C20H24FIN4 and a molecular weight of 466.34 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111788616
Molecular FormulaC20H24FIN4
Molecular Weight466.34 g/mol
Exact Mass466.10
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccccc1C.I
InChIInChI=1S/C20H23FN4.HI/c1-14-5-3-4-6-15(14)12-25-20(22-2)23-10-9-16-13-24-19-8-7-17(21)11-18(16)19;/h3-8,11,13,24H,9-10,12H2,1-2H3,(H2,22,23,25);1H
InChIKeyHMIUROWOCGKCQT-UHFFFAOYSA-N
XLogP4.14
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-fluoro-1H-indol-3-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111788155
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
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]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111972603
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972092
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[(2,5-difluorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779722
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111973376
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111973473
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111972457
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111973299

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111788616) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccccc1C.I.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HMIUROWOCGKCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4.HI/c1-14-5-3-4-6-15(14)12-25-20(22-2)23-10-9-16-13-24-19-8-7-17(21)11-18(16)19;/h3-8,11,13,24H,9-10,12H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 466.34 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111788616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).