3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one

C22H14Cl2FNO2 — CID 3327957

IUPAC3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C22H14Cl2FNO2/c23-17-10-13(9-16-15-6-2-4-8-20(15)26-22(16)27)11-18(24)21(17)28-12-14-5-1-3-7-19(14)25/h1-11H,12H2,(H,26,27)
InChIKeyIEPQENMABCSGCU-UHFFFAOYSA-N
MW414.26 g/mol
LogP6.20
Rot. Bonds4

About 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one

3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 3327957) has the molecular formula C22H14Cl2FNO2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID3327957
Molecular FormulaC22H14Cl2FNO2
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C22H14Cl2FNO2/c23-17-10-13(9-16-15-6-2-4-8-20(15)26-22(16)27)11-18(24)21(17)28-12-14-5-1-3-7-19(14)25/h1-11H,12H2,(H,26,27)
InChIKeyIEPQENMABCSGCU-UHFFFAOYSA-N
XLogP6.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.26
LogP ≤ 56.20
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 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 3327957) is 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2C1=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is IEPQENMABCSGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2FNO2/c23-17-10-13(9-16-15-6-2-4-8-20(15)26-22(16)27)11-18(24)21(17)28-12-14-5-1-3-7-19(14)25/h1-11H,12H2,(H,26,27).
What are the key properties of 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 414.26 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 3327957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).