1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine

C21H25FN4O2S — CID 111888571

IUPAC1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H25FN4O2S/c1-3-23-21(26-13-15-4-7-18(8-5-15)29(2,27)28)24-11-10-16-14-25-20-12-17(22)6-9-19(16)20/h4-9,12,14,25H,3,10-11,13H2,1-2H3,(H2,23,24,26)
InChIKeyZYLRPXVDOYTLSL-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.01
Rot. Bonds7

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111888571) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111888571
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H25FN4O2S/c1-3-23-21(26-13-15-4-7-18(8-5-15)29(2,27)28)24-11-10-16-14-25-20-12-17(22)6-9-19(16)20/h4-9,12,14,25H,3,10-11,13H2,1-2H3,(H2,23,24,26)
InChIKeyZYLRPXVDOYTLSL-UHFFFAOYSA-N
XLogP3.01
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.01
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'}

Analyze 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972422
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377467
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972421
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-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377466
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111888055
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111888787
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-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888575
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971241

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111888571) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is ZYLRPXVDOYTLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-3-23-21(26-13-15-4-7-18(8-5-15)29(2,27)28)24-11-10-16-14-25-20-12-17(22)6-9-19(16)20/h4-9,12,14,25H,3,10-11,13H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 416.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 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-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111888571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).