N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide

C19H24F3N5O — CID 110985282

IUPACN-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCc2ccccc21
InChIInChI=1S/C19H24F3N5O/c1-3-23-17(27-12-8-14-6-4-5-7-15(14)27)25-10-9-18(28,19(20,21)22)16-24-11-13-26(16)2/h4-7,11,13,28H,3,8-10,12H2,1-2H3,(H,23,25)
InChIKeyORTLMRKCXRLINN-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.59
Rot. Bonds5

About N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide

N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide (PubChem CID 110985282) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide
PubChem CID110985282
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC NameN-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCc2ccccc21
InChIInChI=1S/C19H24F3N5O/c1-3-23-17(27-12-8-14-6-4-5-7-15(14)27)25-10-9-18(28,19(20,21)22)16-24-11-13-26(16)2/h4-7,11,13,28H,3,8-10,12H2,1-2H3,(H,23,25)
InChIKeyORTLMRKCXRLINN-UHFFFAOYSA-N
XLogP2.59
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide (CID 110985282) is N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCc2ccccc21.
What is the InChIKey of N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide?
The InChIKey is ORTLMRKCXRLINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-3-23-17(27-12-8-14-6-4-5-7-15(14)27)25-10-9-18(28,19(20,21)22)16-24-11-13-26(16)2/h4-7,11,13,28H,3,8-10,12H2,1-2H3,(H,23,25).
What are the key properties of N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide?
N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide has a molecular weight of 395.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-2,3-dihydroindole-1-carboximidamide is sourced from PubChem (CID 110985282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).