(3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one

C16H9BrFNO2 — CID 6918711

IUPAC(3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H9BrFNO2/c17-10-3-6-14-12(7-10)13(16(21)19-14)8-15(20)9-1-4-11(18)5-2-9/h1-8H,(H,19,21)/b13-8+
InChIKeyVVBIXEJMWRHSLL-MDWZMJQESA-N
MW346.16 g/mol
LogP3.81
Rot. Bonds2

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

(3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 6918711) has the molecular formula C16H9BrFNO2 and a molecular weight of 346.16 g/mol. Its IUPAC name is (3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID6918711
Molecular FormulaC16H9BrFNO2
Molecular Weight346.16 g/mol
Exact Mass344.98
IUPAC Name(3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H9BrFNO2/c17-10-3-6-14-12(7-10)13(16(21)19-14)8-15(20)9-1-4-11(18)5-2-9/h1-8H,(H,19,21)/b13-8+
InChIKeyVVBIXEJMWRHSLL-MDWZMJQESA-N
XLogP3.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Bromoisatin
CID 6889
1-Benzyl-5-bromoisatin
CID 54357
7-Bromoisatin
CID 2302353
N-p-Bromophenylphthalimide
CID 101305
Benzamide, N-(4-bromophenyl)-
CID 101357
5-Bromo-2-oxindole
CID 611193
(3E)-3-phenacylidene-1H-indol-2-one
CID 682361
N-(3-bromophenyl)-3-fluorobenzamide
CID 3532749
1H-Indole-2,3-dione, 6-bromo-
CID 95716
N-(3-bromophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 2354547
N-(4-bromo-2-fluorophenyl)-4-phenylbutanamide
CID 885971
(3Z)-3-[(4-bromo-2-methylphenyl)imino]-1,3-dihydro-2H-indol-2-one
CID 135497759

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one (CID 6918711) is (3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one is O=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1ccc(F)cc1.
What is the InChIKey of (3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is VVBIXEJMWRHSLL-MDWZMJQESA-N. The full InChI is InChI=1S/C16H9BrFNO2/c17-10-3-6-14-12(7-10)13(16(21)19-14)8-15(20)9-1-4-11(18)5-2-9/h1-8H,(H,19,21)/b13-8+.
What are the key properties of (3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one?
(3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one has a molecular weight of 346.16 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 6918711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).