1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

C20H25FN4O2S — CID 111876745

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C20H25FN4O2S/c1-2-22-20(24-15-16-6-5-8-18(21)14-16)23-11-13-28(26,27)25-12-10-17-7-3-4-9-19(17)25/h3-9,14H,2,10-13,15H2,1H3,(H2,22,23,24)
InChIKeyCNTKMDUPBIIVPR-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.27
Rot. Bonds7

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 111876745) 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-ethyl-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID111876745
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C20H25FN4O2S/c1-2-22-20(24-15-16-6-5-8-18(21)14-16)23-11-13-28(26,27)25-12-10-17-7-3-4-9-19(17)25/h3-9,14H,2,10-13,15H2,1H3,(H2,22,23,24)
InChIKeyCNTKMDUPBIIVPR-UHFFFAOYSA-N
XLogP2.27
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.27
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-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876744
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111201191
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111226329
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968255
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013800
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876734
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine
CID 111949265
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111949264
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672982
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877593
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853554

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (CID 111876745) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCS(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is CNTKMDUPBIIVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-2-22-20(24-15-16-6-5-8-18(21)14-16)23-11-13-28(26,27)25-12-10-17-7-3-4-9-19(17)25/h3-9,14H,2,10-13,15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 404.51 g/mol, XLogP of 2.27, 7 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-ethyl-2-[(3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111876745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).