(3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one

C22H15BrFNO2 — CID 172640616

IUPAC(3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1ccc(OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C22H15BrFNO2/c23-16-8-7-15(20(24)12-16)13-27-17-9-5-14(6-10-17)11-19-18-3-1-2-4-21(18)25-22(19)26/h1-12H,13H2,(H,25,26)/b19-11+
InChIKeyWPEAKPZJQQFMQQ-YBFXNURJSA-N
MW424.27 g/mol
LogP5.66
Rot. Bonds4

About (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one

(3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 172640616) has the molecular formula C22H15BrFNO2 and a molecular weight of 424.27 g/mol. Its IUPAC name is (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID172640616
Molecular FormulaC22H15BrFNO2
Molecular Weight424.27 g/mol
Exact Mass423.03
IUPAC Name(3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1ccc(OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C22H15BrFNO2/c23-16-8-7-15(20(24)12-16)13-27-17-9-5-14(6-10-17)11-19-18-3-1-2-4-21(18)25-22(19)26/h1-12H,13H2,(H,25,26)/b19-11+
InChIKeyWPEAKPZJQQFMQQ-YBFXNURJSA-N
XLogP5.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.27
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 172640616) is (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1ccc(OCc2ccc(Br)cc2F)cc1.
What is the InChIKey of (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is WPEAKPZJQQFMQQ-YBFXNURJSA-N. The full InChI is InChI=1S/C22H15BrFNO2/c23-16-8-7-15(20(24)12-16)13-27-17-9-5-14(6-10-17)11-19-18-3-1-2-4-21(18)25-22(19)26/h1-12H,13H2,(H,25,26)/b19-11+.
What are the key properties of (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 424.27 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 172640616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).