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

C23H27F3N4O2 — CID 111857817

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H27F3N4O2/c1-2-27-22(29-14-21(31)30-12-11-19-5-3-4-6-20(19)30)28-13-17-7-9-18(10-8-17)15-32-16-23(24,25)26/h3-10H,2,11-16H2,1H3,(H2,27,28,29)
InChIKeyOSBQYIJMYVJIGB-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.41
Rot. Bonds8

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

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111857817) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111857817
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H27F3N4O2/c1-2-27-22(29-14-21(31)30-12-11-19-5-3-4-6-20(19)30)28-13-17-7-9-18(10-8-17)15-32-16-23(24,25)26/h3-10H,2,11-16H2,1H3,(H2,27,28,29)
InChIKeyOSBQYIJMYVJIGB-UHFFFAOYSA-N
XLogP3.41
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.41
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-yl)-2-oxoethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394709
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183036
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940866
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111366365
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111366364
2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine
CID 111903037
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376490
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929048
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111560268
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111856616
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857219

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111857817) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is OSBQYIJMYVJIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-2-27-22(29-14-21(31)30-12-11-19-5-3-4-6-20(19)30)28-13-17-7-9-18(10-8-17)15-32-16-23(24,25)26/h3-10H,2,11-16H2,1H3,(H2,27,28,29).
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 448.49 g/mol, XLogP of 3.41, 8 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-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111857817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).