(3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one

C14H11BrFNO2 — CID 58926327

IUPAC(3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1Br
InChIInChI=1S/C14H11BrFNO2/c1-14(2)11(15)6-10(19-14)12-8-5-7(16)3-4-9(8)17-13(12)18/h3-6H,1-2H3,(H,17,18)/b12-10+
InChIKeySOIJWMVHPNEKHC-ZRDIBKRKSA-N
MW324.15 g/mol
LogP3.58
Rot. Bonds

About (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one

(3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one (PubChem CID 58926327) has the molecular formula C14H11BrFNO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one
PubChem CID58926327
Molecular FormulaC14H11BrFNO2
Molecular Weight324.15 g/mol
Exact Mass323.00
IUPAC Name(3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1Br
InChIInChI=1S/C14H11BrFNO2/c1-14(2)11(15)6-10(19-14)12-8-5-7(16)3-4-9(8)17-13(12)18/h3-6H,1-2H3,(H,17,18)/b12-10+
InChIKeySOIJWMVHPNEKHC-ZRDIBKRKSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one (CID 58926327) is (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1Br.
What is the InChIKey of (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one?
The InChIKey is SOIJWMVHPNEKHC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H11BrFNO2/c1-14(2)11(15)6-10(19-14)12-8-5-7(16)3-4-9(8)17-13(12)18/h3-6H,1-2H3,(H,17,18)/b12-10+.
What are the key properties of (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one?
(3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one has a molecular weight of 324.15 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(4-bromo-5,5-dimethylfuran-2-ylidene)-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 58926327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).