2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C18H20F3N5OS — CID 111615355

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc21)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H20F3N5OS/c1-2-22-17(23-9-15-25-14(11-28-15)18(19,20)21)24-10-16(27)26-8-7-12-5-3-4-6-13(12)26/h3-6,11H,2,7-10H2,1H3,(H2,22,23,24)
InChIKeyBRRWSABTJHXRIH-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.81
Rot. Bonds5

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615355) has the molecular formula C18H20F3N5OS and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615355
Molecular FormulaC18H20F3N5OS
Molecular Weight411.45 g/mol
Exact Mass411.13
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc21)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H20F3N5OS/c1-2-22-17(23-9-15-25-14(11-28-15)18(19,20)21)24-10-16(27)26-8-7-12-5-3-4-6-13(12)26/h3-6,11H,2,7-10H2,1H3,(H2,22,23,24)
InChIKeyBRRWSABTJHXRIH-UHFFFAOYSA-N
XLogP2.81
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687957
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110966467
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615571
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898685
3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942167
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617942
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615791
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688431
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945787
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188728
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280905
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111617954

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615355) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\CC(=O)N1CCc2ccccc21)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is BRRWSABTJHXRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5OS/c1-2-22-17(23-9-15-25-14(11-28-15)18(19,20)21)24-10-16(27)26-8-7-12-5-3-4-6-13(12)26/h3-6,11H,2,7-10H2,1H3,(H2,22,23,24).
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 411.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).