N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H12FN3O4 — CID 4558707

IUPACN-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(F)cc12)C1COc2ccccc2O1
InChIInChI=1S/C17H12FN3O4/c18-9-5-6-11-10(7-9)15(17(23)19-11)20-21-16(22)14-8-24-12-3-1-2-4-13(12)25-14/h1-7,14,19,23H,8H2/b21-20+
InChIKeyLNUJHRYWQNZNCN-QZQOTICOSA-N
MW341.30 g/mol
LogP3.46
Rot. Bonds2

About N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4558707) has the molecular formula C17H12FN3O4 and a molecular weight of 341.30 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4558707
Molecular FormulaC17H12FN3O4
Molecular Weight341.30 g/mol
Exact Mass341.08
IUPAC NameN-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(F)cc12)C1COc2ccccc2O1
InChIInChI=1S/C17H12FN3O4/c18-9-5-6-11-10(7-9)15(17(23)19-11)20-21-16(22)14-8-24-12-3-1-2-4-13(12)25-14/h1-7,14,19,23H,8H2/b21-20+
InChIKeyLNUJHRYWQNZNCN-QZQOTICOSA-N
XLogP3.46
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(3Z)-2-oxo-1-(propan-2-yl)-1,2-dihydro-3H-indol-3-ylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 3772455
N'-[(3E)-5-Bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2-phenoxypropanehydrazide
CID 4090679
N'-[(3E)-5-Nitro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2-phenoxypropanehydrazide
CID 4633647
(Z)-2-(((E)-(1-(4-methoxyphenyl)ethylidene)amino)oxy)-N'-(2-oxoindolin-3-ylidene)acetohydrazide
CID 135497958
N'-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 3706450
(Z)-N'-(5-fluoro-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5d)
CID 137179327
3-(Phenoxyacetylhydrazono)-2-indolinone
CID 460587
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-phenylmethoxybenzamide
CID 4937839
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxochromene-3-carboxamide
CID 135672174
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2-oxochromene-3-carboxamide
CID 136224172
3-((m-Methylphenoxyacetyhdrazono)-2-indolinone
CID 460588
methyl {(3Z)-3-[2-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)hydrazinylidene]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CID 3335059

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4558707) is N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc(F)cc12)C1COc2ccccc2O1.
What is the InChIKey of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LNUJHRYWQNZNCN-QZQOTICOSA-N. The full InChI is InChI=1S/C17H12FN3O4/c18-9-5-6-11-10(7-9)15(17(23)19-11)20-21-16(22)14-8-24-12-3-1-2-4-13(12)25-14/h1-7,14,19,23H,8H2/b21-20+.
What are the key properties of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 341.30 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4558707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).