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

C17H14BrNO3 — CID 5079357

IUPAC5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cc(C=C2C(=O)Nc3ccc(Br)cc32)ccc1O
InChIInChI=1S/C17H14BrNO3/c1-2-22-16-8-10(3-6-15(16)20)7-13-12-9-11(18)4-5-14(12)19-17(13)21/h3-9,20H,2H2,1H3,(H,19,21)
InChIKeyIPVJIRQIMXWSAT-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.05
Rot. Bonds3

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

5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 5079357) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
PubChem CID5079357
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cc(C=C2C(=O)Nc3ccc(Br)cc32)ccc1O
InChIInChI=1S/C17H14BrNO3/c1-2-22-16-8-10(3-6-15(16)20)7-13-12-9-11(18)4-5-14(12)19-17(13)21/h3-9,20H,2H2,1H3,(H,19,21)
InChIKeyIPVJIRQIMXWSAT-UHFFFAOYSA-N
XLogP4.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.05
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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Related Compounds

5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 2924192
(3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 1020382
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4053161
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
(5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5338147
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 3486422

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one (CID 5079357) is 5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one is CCOc1cc(C=C2C(=O)Nc3ccc(Br)cc32)ccc1O.
What is the InChIKey of 5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is IPVJIRQIMXWSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-2-22-16-8-10(3-6-15(16)20)7-13-12-9-11(18)4-5-14(12)19-17(13)21/h3-9,20H,2H2,1H3,(H,19,21).
What are the key properties of 5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 360.21 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 5079357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).