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

C17H13BrFN3O4 — CID 1352229

IUPAC2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)/N=N/c1c(O)[nH]c2ccc(F)cc12
InChIInChI=1S/C17H13BrFN3O4/c1-25-14-6-9(18)2-5-13(14)26-8-15(23)21-22-16-11-7-10(19)3-4-12(11)20-17(16)24/h2-7,20,24H,8H2,1H3/b22-21+
InChIKeyFIZWIDGXWYNLTE-QURGRASLSA-N
MW422.21 g/mol
LogP4.47
Rot. Bonds5

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

2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide (PubChem CID 1352229) has the molecular formula C17H13BrFN3O4 and a molecular weight of 422.21 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide
PubChem CID1352229
Molecular FormulaC17H13BrFN3O4
Molecular Weight422.21 g/mol
Exact Mass421.01
IUPAC Name2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)/N=N/c1c(O)[nH]c2ccc(F)cc12
InChIInChI=1S/C17H13BrFN3O4/c1-25-14-6-9(18)2-5-13(14)26-8-15(23)21-22-16-11-7-10(19)3-4-12(11)20-17(16)24/h2-7,20,24H,8H2,1H3/b22-21+
InChIKeyFIZWIDGXWYNLTE-QURGRASLSA-N
XLogP4.47
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide (CID 1352229) is 2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide is COc1cc(Br)ccc1OCC(=O)/N=N/c1c(O)[nH]c2ccc(F)cc12.
What is the InChIKey of 2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide?
The InChIKey is FIZWIDGXWYNLTE-QURGRASLSA-N. The full InChI is InChI=1S/C17H13BrFN3O4/c1-25-14-6-9(18)2-5-13(14)26-8-15(23)21-22-16-11-7-10(19)3-4-12(11)20-17(16)24/h2-7,20,24H,8H2,1H3/b22-21+.
What are the key properties of 2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide?
2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide has a molecular weight of 422.21 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenoxy)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 1352229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).