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

C22H15BrFNO2 — CID 6270186

IUPAC(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C22H15BrFNO2/c23-19-12-15(11-18-17-3-1-2-4-20(17)25-22(18)26)7-10-21(19)27-13-14-5-8-16(24)9-6-14/h1-12H,13H2,(H,25,26)/b18-11-
InChIKeyMEIFYAVYDJRNRA-WQRHYEAKSA-N
MW424.27 g/mol
LogP5.66
Rot. Bonds4

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

(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 6270186) has the molecular formula C22H15BrFNO2 and a molecular weight of 424.27 g/mol. Its IUPAC name is (3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID6270186
Molecular FormulaC22H15BrFNO2
Molecular Weight424.27 g/mol
Exact Mass423.03
IUPAC Name(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C22H15BrFNO2/c23-19-12-15(11-18-17-3-1-2-4-20(17)25-22(18)26)7-10-21(19)27-13-14-5-8-16(24)9-6-14/h1-12H,13H2,(H,25,26)/b18-11-
InChIKeyMEIFYAVYDJRNRA-WQRHYEAKSA-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 (3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 6270186) is (3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of (3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is MEIFYAVYDJRNRA-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H15BrFNO2/c23-19-12-15(11-18-17-3-1-2-4-20(17)25-22(18)26)7-10-21(19)27-13-14-5-8-16(24)9-6-14/h1-12H,13H2,(H,25,26)/b18-11-.
What are the key properties of (3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3Z)-3-[[3-bromo-4-[(4-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 (3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 6270186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).