N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

C18H20F3IN4O — CID 110983367

IUPACN'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCc2ccccc21.I
InChIInChI=1S/C18H19F3N4O.HI/c1-22-17(25-9-8-14-4-2-3-5-15(14)25)24-11-13-6-7-16(23-10-13)26-12-18(19,20)21;/h2-7,10H,8-9,11-12H2,1H3,(H,22,24);1H
InChIKeyYCZQNTLHFAUXMY-UHFFFAOYSA-N
MW492.28 g/mol
LogP3.78
Rot. Bonds4

About N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 110983367) has the molecular formula C18H20F3IN4O and a molecular weight of 492.28 g/mol. Its IUPAC name is N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID110983367
Molecular FormulaC18H20F3IN4O
Molecular Weight492.28 g/mol
Exact Mass492.06
IUPAC NameN'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCc2ccccc21.I
InChIInChI=1S/C18H19F3N4O.HI/c1-22-17(25-9-8-14-4-2-3-5-15(14)25)24-11-13-6-7-16(23-10-13)26-12-18(19,20)21;/h2-7,10H,8-9,11-12H2,1H3,(H,22,24);1H
InChIKeyYCZQNTLHFAUXMY-UHFFFAOYSA-N
XLogP3.78
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110983380
N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983370
N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 110960663
N',3,5-trimethyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111154600
N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378308
N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111220816
N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110985120
N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide
CID 109481092
methyl 1-[N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254225
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984294
N'-methyl-3-morpholin-4-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725876
N-(furan-3-ylmethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 119116402

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 110983367) is N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCc2ccccc21.I.
What is the InChIKey of N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is YCZQNTLHFAUXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O.HI/c1-22-17(25-9-8-14-4-2-3-5-15(14)25)24-11-13-6-7-16(23-10-13)26-12-18(19,20)21;/h2-7,10H,8-9,11-12H2,1H3,(H,22,24);1H.
What are the key properties of N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 492.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110983367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).