1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C17H23FIN7 — CID 111888976

IUPAC1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C17H22FN7.HI/c1-3-19-17(22-10-16-24-23-11-25(16)2)20-7-6-12-9-21-15-8-13(18)4-5-14(12)15;/h4-5,8-9,11,21H,3,6-7,10H2,1-2H3,(H2,19,20,22);1H
InChIKeyKZCPTOKBDBQRGG-UHFFFAOYSA-N
MW471.32 g/mol
LogP2.35
Rot. Bonds6

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111888976) has the molecular formula C17H23FIN7 and a molecular weight of 471.32 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111888976
Molecular FormulaC17H23FIN7
Molecular Weight471.32 g/mol
Exact Mass471.10
IUPAC Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C17H22FN7.HI/c1-3-19-17(22-10-16-24-23-11-25(16)2)20-7-6-12-9-21-15-8-13(18)4-5-14(12)15;/h4-5,8-9,11,21H,3,6-7,10H2,1-2H3,(H2,19,20,22);1H
InChIKeyKZCPTOKBDBQRGG-UHFFFAOYSA-N
XLogP2.35
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888828
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111888232
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971241
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888842
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111361811
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111536054
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111888214
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111888813
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111887845
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111888571
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377466

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111888976) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1C)NCCc1c[nH]c2cc(F)ccc12.I.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KZCPTOKBDBQRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN7.HI/c1-3-19-17(22-10-16-24-23-11-25(16)2)20-7-6-12-9-21-15-8-13(18)4-5-14(12)15;/h4-5,8-9,11,21H,3,6-7,10H2,1-2H3,(H2,19,20,22);1H.
What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 471.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111888976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).