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

C17H14BrNO3 — CID 1020382

IUPAC(3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cccc(/C=C2/C(=O)Nc3ccc(Br)cc32)c1O
InChIInChI=1S/C17H14BrNO3/c1-2-22-15-5-3-4-10(16(15)20)8-13-12-9-11(18)6-7-14(12)19-17(13)21/h3-9,20H,2H2,1H3,(H,19,21)/b13-8+
InChIKeyKBIYQARUPUWLIG-MDWZMJQESA-N
MW360.21 g/mol
LogP4.05
Rot. Bonds3

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

(3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 1020382) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
PubChem CID1020382
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cccc(/C=C2/C(=O)Nc3ccc(Br)cc32)c1O
InChIInChI=1S/C17H14BrNO3/c1-2-22-15-5-3-4-10(16(15)20)8-13-12-9-11(18)6-7-14(12)19-17(13)21/h3-9,20H,2H2,1H3,(H,19,21)/b13-8+
InChIKeyKBIYQARUPUWLIG-MDWZMJQESA-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
(3Z)-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 51063603
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
5-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 3967749
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one
CID 59079662
6-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 4058783
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
(5Z)-3-[(4-bromophenyl)methyl]-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6525391

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one (CID 1020382) is (3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one is CCOc1cccc(/C=C2/C(=O)Nc3ccc(Br)cc32)c1O.
What is the InChIKey of (3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is KBIYQARUPUWLIG-MDWZMJQESA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-2-22-15-5-3-4-10(16(15)20)8-13-12-9-11(18)6-7-14(12)19-17(13)21/h3-9,20H,2H2,1H3,(H,19,21)/b13-8+.
What are the key properties of (3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one?
(3E)-5-bromo-3-[(3-ethoxy-2-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 (3E)-5-bromo-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 1020382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).