2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide

C18H15Br2N3O4 — CID 1043453

IUPAC2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)/N=N/c1c(O)[nH]c2ccc(C)cc12
InChIInChI=1S/C18H15Br2N3O4/c1-9-3-4-13-11(5-9)16(18(25)21-13)23-22-15(24)8-27-17-12(20)6-10(19)7-14(17)26-2/h3-7,21,25H,8H2,1-2H3/b23-22+
InChIKeyNUSWXYOIZRNYJU-GHVJWSGMSA-N
MW497.14 g/mol
LogP5.40
Rot. Bonds5

About 2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide

2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide (PubChem CID 1043453) has the molecular formula C18H15Br2N3O4 and a molecular weight of 497.14 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide
PubChem CID1043453
Molecular FormulaC18H15Br2N3O4
Molecular Weight497.14 g/mol
Exact Mass494.94
IUPAC Name2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)/N=N/c1c(O)[nH]c2ccc(C)cc12
InChIInChI=1S/C18H15Br2N3O4/c1-9-3-4-13-11(5-9)16(18(25)21-13)23-22-15(24)8-27-17-12(20)6-10(19)7-14(17)26-2/h3-7,21,25H,8H2,1-2H3/b23-22+
InChIKeyNUSWXYOIZRNYJU-GHVJWSGMSA-N
XLogP5.40
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.14
LogP ≤ 55.40
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-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide (CID 1043453) is 2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide is COc1cc(Br)cc(Br)c1OCC(=O)/N=N/c1c(O)[nH]c2ccc(C)cc12.
What is the InChIKey of 2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide?
The InChIKey is NUSWXYOIZRNYJU-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H15Br2N3O4/c1-9-3-4-13-11(5-9)16(18(25)21-13)23-22-15(24)8-27-17-12(20)6-10(19)7-14(17)26-2/h3-7,21,25H,8H2,1-2H3/b23-22+.
What are the key properties of 2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide?
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide has a molecular weight of 497.14 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-methoxyphenoxy)-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 1043453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).