1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide

C11H11F2N3O — CID 107919513

IUPAC1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide
SMILESN/C(=N/O)c1cccc2c1ccn2CC(F)F
InChIInChI=1S/C11H11F2N3O/c12-10(13)6-16-5-4-7-8(11(14)15-17)2-1-3-9(7)16/h1-5,10,17H,6H2,(H2,14,15)
InChIKeyLGPVKLRLJDNDIJ-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.00
Rot. Bonds3

About 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide

1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide (PubChem CID 107919513) has the molecular formula C11H11F2N3O and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide
PubChem CID107919513
Molecular FormulaC11H11F2N3O
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide
SMILESN/C(=N/O)c1cccc2c1ccn2CC(F)F
InChIInChI=1S/C11H11F2N3O/c12-10(13)6-16-5-4-7-8(11(14)15-17)2-1-3-9(7)16/h1-5,10,17H,6H2,(H2,14,15)
InChIKeyLGPVKLRLJDNDIJ-UHFFFAOYSA-N
XLogP2.00
TPSA63.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.00
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid
CID 173101260
1-hexyl-N'-hydroxyindole-4-carboximidamide
CID 107919489
1-(2-cyclopropylethyl)-N'-hydroxyindole-4-carboximidamide
CID 114015889
1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide
CID 107919516
N'-hydroxy-1-(2-pyrazol-1-ylethyl)indole-4-carboximidamide
CID 107919584
N'-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-4-carboximidamide
CID 107919541
1-(2,2-difluoroethyl)-N'-hydroxypyrazole-3-carboximidamide
CID 136959632
1-[1-(2-methylpropyl)indole-4-carbonyl]azetidine-3-carboxamide
CID 136556715
1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919343
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
(3S,4S)-4-methyl-1-[1-(2-methylpropyl)indole-4-carbonyl]pyrrolidine-3-carboxamide
CID 128988818
1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919315

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide (CID 107919513) is 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide is N/C(=N/O)c1cccc2c1ccn2CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide?
The InChIKey is LGPVKLRLJDNDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O/c12-10(13)6-16-5-4-7-8(11(14)15-17)2-1-3-9(7)16/h1-5,10,17H,6H2,(H2,14,15).
What are the key properties of 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide?
1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide has a molecular weight of 239.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide is sourced from PubChem (CID 107919513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).