1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C20H25FN4O2S — CID 111853554

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCc1ccc(F)c(C)c1
InChIInChI=1S/C20H25FN4O2S/c1-15-13-16(7-8-18(15)21)14-24-20(22-2)23-10-12-28(26,27)25-11-9-17-5-3-4-6-19(17)25/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyYSKNXHWJVAYSPI-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.19
Rot. Bonds6

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111853554) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111853554
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCc1ccc(F)c(C)c1
InChIInChI=1S/C20H25FN4O2S/c1-15-13-16(7-8-18(15)21)14-24-20(22-2)23-10-12-28(26,27)25-11-9-17-5-3-4-6-19(17)25/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,24)
InChIKeyYSKNXHWJVAYSPI-UHFFFAOYSA-N
XLogP2.19
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217703
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214876
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 111209434
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013799
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555265
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609431
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356670
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194033
1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853032
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551859

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111853554) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is YSKNXHWJVAYSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-15-13-16(7-8-18(15)21)14-24-20(22-2)23-10-12-28(26,27)25-11-9-17-5-3-4-6-19(17)25/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 404.51 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111853554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).