(3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one

C22H14BrF2NO2 — CID 175683987

IUPAC(3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2/C1=C/c1ccc(OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C22H14BrF2NO2/c23-15-4-3-14(20(25)10-15)12-28-17-6-1-13(2-7-17)9-19-18-11-16(24)5-8-21(18)26-22(19)27/h1-11H,12H2,(H,26,27)/b19-9-
InChIKeyZZPFXDPKKCDUEP-OCKHKDLRSA-N
MW442.26 g/mol
LogP5.80
Rot. Bonds4

About (3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one

(3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 175683987) has the molecular formula C22H14BrF2NO2 and a molecular weight of 442.26 g/mol. Its IUPAC name is (3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID175683987
Molecular FormulaC22H14BrF2NO2
Molecular Weight442.26 g/mol
Exact Mass441.02
IUPAC Name(3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2/C1=C/c1ccc(OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C22H14BrF2NO2/c23-15-4-3-14(20(25)10-15)12-28-17-6-1-13(2-7-17)9-19-18-11-16(24)5-8-21(18)26-22(19)27/h1-11H,12H2,(H,26,27)/b19-9-
InChIKeyZZPFXDPKKCDUEP-OCKHKDLRSA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.26
LogP ≤ 55.80
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-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one (CID 175683987) is (3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one is O=C1Nc2ccc(F)cc2/C1=C/c1ccc(OCc2ccc(Br)cc2F)cc1.
What is the InChIKey of (3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is ZZPFXDPKKCDUEP-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H14BrF2NO2/c23-15-4-3-14(20(25)10-15)12-28-17-6-1-13(2-7-17)9-19-18-11-16(24)5-8-21(18)26-22(19)27/h1-11H,12H2,(H,26,27)/b19-9-.
What are the key properties of (3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one?
(3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 442.26 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 175683987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).