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

C17H14BrNO — CID 756584

IUPAC(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
SMILESCCc1ccc(/C=C2/C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H14BrNO/c1-2-11-3-5-12(6-4-11)9-15-14-10-13(18)7-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)/b15-9+
InChIKeyYZPWIGJYQUJUES-OQLLNIDSSA-N
MW328.21 g/mol
LogP4.50
Rot. Bonds2

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

(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one (PubChem CID 756584) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is (3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
PubChem CID756584
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
SMILESCCc1ccc(/C=C2/C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H14BrNO/c1-2-11-3-5-12(6-4-11)9-15-14-10-13(18)7-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)/b15-9+
InChIKeyYZPWIGJYQUJUES-OQLLNIDSSA-N
XLogP4.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 46504696
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one
CID 59079662
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
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-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
(3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one
CID 22607647

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one (CID 756584) is (3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one is CCc1ccc(/C=C2/C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of (3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is YZPWIGJYQUJUES-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-2-11-3-5-12(6-4-11)9-15-14-10-13(18)7-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)/b15-9+.
What are the key properties of (3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one?
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 328.21 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 756584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).