3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one

C19H11Br2NO2S — CID 54457732

IUPAC3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3ccsc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H11Br2NO2S/c20-15-6-10(7-16(21)18(15)23)5-14-13-8-11(12-3-4-25-9-12)1-2-17(13)22-19(14)24/h1-9,23H,(H,22,24)
InChIKeyWZKJAEBUHAPYPE-UHFFFAOYSA-N
MW477.18 g/mol
LogP6.14
Rot. Bonds2

About 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one

3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one (PubChem CID 54457732) has the molecular formula C19H11Br2NO2S and a molecular weight of 477.18 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
PubChem CID54457732
Molecular FormulaC19H11Br2NO2S
Molecular Weight477.18 g/mol
Exact Mass474.89
IUPAC Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3ccsc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H11Br2NO2S/c20-15-6-10(7-16(21)18(15)23)5-14-13-8-11(12-3-4-25-9-12)1-2-17(13)22-19(14)24/h1-9,23H,(H,22,24)
InChIKeyWZKJAEBUHAPYPE-UHFFFAOYSA-N
XLogP6.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.18
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one (CID 54457732) is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one is O=C1Nc2ccc(-c3ccsc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one?
The InChIKey is WZKJAEBUHAPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Br2NO2S/c20-15-6-10(7-16(21)18(15)23)5-14-13-8-11(12-3-4-25-9-12)1-2-17(13)22-19(14)24/h1-9,23H,(H,22,24).
What are the key properties of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one?
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one has a molecular weight of 477.18 g/mol, XLogP of 6.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one is sourced from PubChem (CID 54457732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).