2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide

C18H19F2N3O2 — CID 90921341

IUPAC2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide
SMILESCc1cc2c(n1-c1ccc(C(N)=NO)c(F)c1F)CC(C)(C)CC2=O
InChIInChI=1S/C18H19F2N3O2/c1-9-6-11-13(7-18(2,3)8-14(11)24)23(9)12-5-4-10(17(21)22-25)15(19)16(12)20/h4-6,25H,7-8H2,1-3H3,(H2,21,22)
InChIKeyWJODKFUALKBEAA-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.31
Rot. Bonds2

About 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide

2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide (PubChem CID 90921341) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide
PubChem CID90921341
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide
SMILESCc1cc2c(n1-c1ccc(C(N)=NO)c(F)c1F)CC(C)(C)CC2=O
InChIInChI=1S/C18H19F2N3O2/c1-9-6-11-13(7-18(2,3)8-14(11)24)23(9)12-5-4-10(17(21)22-25)15(19)16(12)20/h4-6,25H,7-8H2,1-3H3,(H2,21,22)
InChIKeyWJODKFUALKBEAA-UHFFFAOYSA-N
XLogP3.31
TPSA80.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide?
The IUPAC name of 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide (CID 90921341) is 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide?
The canonical SMILES for 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide is Cc1cc2c(n1-c1ccc(C(N)=NO)c(F)c1F)CC(C)(C)CC2=O.
What is the InChIKey of 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide?
The InChIKey is WJODKFUALKBEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-9-6-11-13(7-18(2,3)8-14(11)24)23(9)12-5-4-10(17(21)22-25)15(19)16(12)20/h4-6,25H,7-8H2,1-3H3,(H2,21,22).
What are the key properties of 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide?
2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide has a molecular weight of 347.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide is sourced from PubChem (CID 90921341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).