2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide

C17H13BrFN3O3 — CID 1352045

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide
SMILESCc1ccc(OCC(=O)/N=N/c2c(O)[nH]c3ccc(F)cc23)c(Br)c1
InChIInChI=1S/C17H13BrFN3O3/c1-9-2-5-14(12(18)6-9)25-8-15(23)21-22-16-11-7-10(19)3-4-13(11)20-17(16)24/h2-7,20,24H,8H2,1H3/b22-21+
InChIKeyVWVKJDNYLFKKED-QURGRASLSA-N
MW406.21 g/mol
LogP4.77
Rot. Bonds4

About 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide

2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide (PubChem CID 1352045) has the molecular formula C17H13BrFN3O3 and a molecular weight of 406.21 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide
PubChem CID1352045
Molecular FormulaC17H13BrFN3O3
Molecular Weight406.21 g/mol
Exact Mass405.01
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide
SMILESCc1ccc(OCC(=O)/N=N/c2c(O)[nH]c3ccc(F)cc23)c(Br)c1
InChIInChI=1S/C17H13BrFN3O3/c1-9-2-5-14(12(18)6-9)25-8-15(23)21-22-16-11-7-10(19)3-4-13(11)20-17(16)24/h2-7,20,24H,8H2,1H3/b22-21+
InChIKeyVWVKJDNYLFKKED-QURGRASLSA-N
XLogP4.77
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4558707
(3-Bromo-4-hydroxy-phenyl)-acetic acid [(3Z)-2-oxo-1,2-dihydro-indol-3-ylidene]-hydrazide
CID 136086947
2-(3-bromo-4-hydroxyphenyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide
CID 136086955
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-hydroxyphenyl)acetamide
CID 136086960
1-[(5-Bromo-2-oxoindol-3-yl)amino]-3-(2-methoxyphenyl)thiourea
CID 1884965
5-bromo-1H-indole-2,3-dione 3-[(2-methoxyphenyl)hydrazone]
CID 2841404
N-[(5-bromo-2-hydroxyindol-3-ylidene)azamethyl]-2-phenoxypropanamide
CID 4090679
[1-(4-Methoxy-phenyl)-meth-(E)-ylideneaminooxy]-acetic acid [5-bromo-2-oxo-1,2-dihydro-indol-(3E)-ylidene]-hydrazide
CID 135433228
[1-(3,4-Dimethoxy-phenyl)-meth-(E)-ylideneaminooxy]-acetic acid [5-bromo-2-oxo-1,2-dihydro-indol-(3Z)-ylidene]-hydrazide
CID 135497931
(Z)-2-(((E)-(1-(4-methoxyphenyl)ethylidene)amino)oxy)-N'-(2-oxoindolin-3-ylidene)acetohydrazide
CID 135497958
(Z)-N'-(5-bromo-2-oxoindolin-3-ylidene)-2-(((E)-(1-(4-methoxyphenyl)ethylidene)amino)oxy)acetohydrazide
CID 135498012
2-(4-methoxyphenyl)-N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide
CID 759814

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide (CID 1352045) is 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide is Cc1ccc(OCC(=O)/N=N/c2c(O)[nH]c3ccc(F)cc23)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide?
The InChIKey is VWVKJDNYLFKKED-QURGRASLSA-N. The full InChI is InChI=1S/C17H13BrFN3O3/c1-9-2-5-14(12(18)6-9)25-8-15(23)21-22-16-11-7-10(19)3-4-13(11)20-17(16)24/h2-7,20,24H,8H2,1H3/b22-21+.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide has a molecular weight of 406.21 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 1352045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).