3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one

C17H14BrNO2 — CID 54040499

IUPAC3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one
SMILESO=C1Nc2cccc(CCO)c2C1=Cc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2/c18-13-6-4-11(5-7-13)10-14-16-12(8-9-20)2-1-3-15(16)19-17(14)21/h1-7,10,20H,8-9H2,(H,19,21)
InChIKeyLLZBBKYDEOXYIN-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.48
Rot. Bonds3

About 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one

3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one (PubChem CID 54040499) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one
PubChem CID54040499
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one
SMILESO=C1Nc2cccc(CCO)c2C1=Cc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2/c18-13-6-4-11(5-7-13)10-14-16-12(8-9-20)2-1-3-15(16)19-17(14)21/h1-7,10,20H,8-9H2,(H,19,21)
InChIKeyLLZBBKYDEOXYIN-UHFFFAOYSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.48
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'}

Analyze 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one?
The IUPAC name of 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one (CID 54040499) is 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one?
The canonical SMILES for 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one is O=C1Nc2cccc(CCO)c2C1=Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one?
The InChIKey is LLZBBKYDEOXYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-13-6-4-11(5-7-13)10-14-16-12(8-9-20)2-1-3-15(16)19-17(14)21/h1-7,10,20H,8-9H2,(H,19,21).
What are the key properties of 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one?
3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one has a molecular weight of 344.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one is sourced from PubChem (CID 54040499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).