1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

C18H28FN5O2S — CID 111972792

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C18H28FN5O2S/c1-4-27(25,26)24(3)11-5-9-21-18(20-2)22-10-8-14-13-23-17-7-6-15(19)12-16(14)17/h6-7,12-13,23H,4-5,8-11H2,1-3H3,(H2,20,21,22)
InChIKeyJPKFHOGGHYCRFN-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.69
Rot. Bonds9

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 111972792) has the molecular formula C18H28FN5O2S and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID111972792
Molecular FormulaC18H28FN5O2S
Molecular Weight397.52 g/mol
Exact Mass397.19
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C18H28FN5O2S/c1-4-27(25,26)24(3)11-5-9-21-18(20-2)22-10-8-14-13-23-17-7-6-15(19)12-16(14)17/h6-7,12-13,23H,4-5,8-11H2,1-3H3,(H2,20,21,22)
InChIKeyJPKFHOGGHYCRFN-UHFFFAOYSA-N
XLogP1.69
TPSA89.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(diethylamino)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972056
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111972663
3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111972408
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111972523
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111972146
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111788823
1-tert-butyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111547136
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111972685

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (CID 111972792) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is JPKFHOGGHYCRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O2S/c1-4-27(25,26)24(3)11-5-9-21-18(20-2)22-10-8-14-13-23-17-7-6-15(19)12-16(14)17/h6-7,12-13,23H,4-5,8-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 397.52 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111972792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).