(3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one

C17H14BrNO2 — CID 46504699

IUPAC(3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H14BrNO2/c1-2-21-13-6-3-11(4-7-13)9-15-14-10-12(18)5-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)/b15-9-
InChIKeyYUZICXUJGYYTHW-DHDCSXOGSA-N
MW344.21 g/mol
LogP4.34
Rot. Bonds3

About (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 46504699) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID46504699
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name(3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H14BrNO2/c1-2-21-13-6-3-11(4-7-13)9-15-14-10-12(18)5-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)/b15-9-
InChIKeyYUZICXUJGYYTHW-DHDCSXOGSA-N
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.34
H-Bond Donors ≤ 51
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 (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one (CID 46504699) is (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one is CCOc1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is YUZICXUJGYYTHW-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-2-21-13-6-3-11(4-7-13)9-15-14-10-12(18)5-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)/b15-9-.
What are the key properties of (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 344.21 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 46504699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).