3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one

C16H11Br2N3O3 — CID 137058132

IUPAC3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(CO)cc2C1=NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H11Br2N3O3/c17-11-4-9(5-12(18)15(11)23)6-19-21-14-10-3-8(7-22)1-2-13(10)20-16(14)24/h1-6,22-23H,7H2,(H,20,21,24)
InChIKeyPLAFUOQEMTXEGA-UHFFFAOYSA-N
MW453.09 g/mol
LogP3.18
Rot. Bonds3

About 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one

3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one (PubChem CID 137058132) has the molecular formula C16H11Br2N3O3 and a molecular weight of 453.09 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one
PubChem CID137058132
Molecular FormulaC16H11Br2N3O3
Molecular Weight453.09 g/mol
Exact Mass450.92
IUPAC Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(CO)cc2C1=NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H11Br2N3O3/c17-11-4-9(5-12(18)15(11)23)6-19-21-14-10-3-8(7-22)1-2-13(10)20-16(14)24/h1-6,22-23H,7H2,(H,20,21,24)
InChIKeyPLAFUOQEMTXEGA-UHFFFAOYSA-N
XLogP3.18
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.09
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one (CID 137058132) is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one is O=C1Nc2ccc(CO)cc2C1=NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one?
The InChIKey is PLAFUOQEMTXEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2N3O3/c17-11-4-9(5-12(18)15(11)23)6-19-21-14-10-3-8(7-22)1-2-13(10)20-16(14)24/h1-6,22-23H,7H2,(H,20,21,24).
What are the key properties of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one?
3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one has a molecular weight of 453.09 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidenehydrazinylidene]-5-(hydroxymethyl)-1H-indol-2-one is sourced from PubChem (CID 137058132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).