3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one

C15H9BrINO3 — CID 4115418

IUPAC3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
SMILESO=C1Nc2ccc(I)cc2C1=Cc1cc(O)c(Br)c(O)c1
InChIInChI=1S/C15H9BrINO3/c16-14-12(19)4-7(5-13(14)20)3-10-9-6-8(17)1-2-11(9)18-15(10)21/h1-6,19-20H,(H,18,21)
InChIKeyGVHSQCLAZLNKOB-UHFFFAOYSA-N
MW458.05 g/mol
LogP3.96
Rot. Bonds1

About 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one

3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one (PubChem CID 4115418) has the molecular formula C15H9BrINO3 and a molecular weight of 458.05 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
PubChem CID4115418
Molecular FormulaC15H9BrINO3
Molecular Weight458.05 g/mol
Exact Mass456.88
IUPAC Name3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
SMILESO=C1Nc2ccc(I)cc2C1=Cc1cc(O)c(Br)c(O)c1
InChIInChI=1S/C15H9BrINO3/c16-14-12(19)4-7(5-13(14)20)3-10-9-6-8(17)1-2-11(9)18-15(10)21/h1-6,19-20H,(H,18,21)
InChIKeyGVHSQCLAZLNKOB-UHFFFAOYSA-N
XLogP3.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.05
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
The IUPAC name of 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one (CID 4115418) is 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one.
What is the SMILES notation for 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
The canonical SMILES for 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one is O=C1Nc2ccc(I)cc2C1=Cc1cc(O)c(Br)c(O)c1.
What is the InChIKey of 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
The InChIKey is GVHSQCLAZLNKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrINO3/c16-14-12(19)4-7(5-13(14)20)3-10-9-6-8(17)1-2-11(9)18-15(10)21/h1-6,19-20H,(H,18,21).
What are the key properties of 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one has a molecular weight of 458.05 g/mol, XLogP of 3.96, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one is sourced from PubChem (CID 4115418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).