1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C18H24F3N5O — CID 111915489

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC(=O)N1CCc2ccccc21)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H24F3N5O/c1-22-17(24-14-7-8-25(11-14)12-18(19,20)21)23-10-16(27)26-9-6-13-4-2-3-5-15(13)26/h2-5,14H,6-12H2,1H3,(H2,22,23,24)
InChIKeyJEVOYPIVHIFLSW-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.38
Rot. Bonds4

About 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915489) has the molecular formula C18H24F3N5O and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915489
Molecular FormulaC18H24F3N5O
Molecular Weight383.42 g/mol
Exact Mass383.19
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC(=O)N1CCc2ccccc21)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H24F3N5O/c1-22-17(24-14-7-8-25(11-14)12-18(19,20)21)23-10-16(27)26-9-6-13-4-2-3-5-15(13)26/h2-5,14H,6-12H2,1H3,(H2,22,23,24)
InChIKeyJEVOYPIVHIFLSW-UHFFFAOYSA-N
XLogP1.38
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.38
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-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
CID 119150229
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 110985452
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914603
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2,3-dihydroindole-1-carboximidamide
CID 110983800
ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327174
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914569
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
CID 109459075
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913790
N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111915252
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 109457400
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914162

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915489) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCC(=O)N1CCc2ccccc21)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is JEVOYPIVHIFLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O/c1-22-17(24-14-7-8-25(11-14)12-18(19,20)21)23-10-16(27)26-9-6-13-4-2-3-5-15(13)26/h2-5,14H,6-12H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 383.42 g/mol, XLogP of 1.38, 4 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]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).