(3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one

C15H9BrClNO2 — CID 118714395

IUPAC(3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(O)c(Br)c1
InChIInChI=1S/C15H9BrClNO2/c16-12-6-8(1-4-14(12)19)5-11-10-7-9(17)2-3-13(10)18-15(11)20/h1-7,19H,(H,18,20)/b11-5+
InChIKeyZJDWRSISRACTCK-VZUCSPMQSA-N
MW350.60 g/mol
LogP4.30
Rot. Bonds1

About (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one

(3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one (PubChem CID 118714395) has the molecular formula C15H9BrClNO2 and a molecular weight of 350.60 g/mol. Its IUPAC name is (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one
PubChem CID118714395
Molecular FormulaC15H9BrClNO2
Molecular Weight350.60 g/mol
Exact Mass348.95
IUPAC Name(3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(O)c(Br)c1
InChIInChI=1S/C15H9BrClNO2/c16-12-6-8(1-4-14(12)19)5-11-10-7-9(17)2-3-13(10)18-15(11)20/h1-7,19H,(H,18,20)/b11-5+
InChIKeyZJDWRSISRACTCK-VZUCSPMQSA-N
XLogP4.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one (CID 118714395) is (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(O)c(Br)c1.
What is the InChIKey of (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The InChIKey is ZJDWRSISRACTCK-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H9BrClNO2/c16-12-6-8(1-4-14(12)19)5-11-10-7-9(17)2-3-13(10)18-15(11)20/h1-7,19H,(H,18,20)/b11-5+.
What are the key properties of (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
(3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one has a molecular weight of 350.60 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one is sourced from PubChem (CID 118714395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).