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

C22H14Br2FNO2 — CID 126121884

IUPAC(3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C22H14Br2FNO2/c23-18-10-14(9-17-16-6-1-2-7-20(16)26-22(17)27)11-19(24)21(18)28-12-13-4-3-5-15(25)8-13/h1-11H,12H2,(H,26,27)/b17-9-
InChIKeySEBHHUWUEJQSEV-MFOYZWKCSA-N
MW503.17 g/mol
LogP6.42
Rot. Bonds4

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

(3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 126121884) has the molecular formula C22H14Br2FNO2 and a molecular weight of 503.17 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID126121884
Molecular FormulaC22H14Br2FNO2
Molecular Weight503.17 g/mol
Exact Mass500.94
IUPAC Name(3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C22H14Br2FNO2/c23-18-10-14(9-17-16-6-1-2-7-20(16)26-22(17)27)11-19(24)21(18)28-12-13-4-3-5-15(25)8-13/h1-11H,12H2,(H,26,27)/b17-9-
InChIKeySEBHHUWUEJQSEV-MFOYZWKCSA-N
XLogP6.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.17
LogP ≤ 56.42
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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Related Compounds

(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126126515
3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 4297775
(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126118242
(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 6270186
(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126050508
(3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
CID 118708858
(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126049479
5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126056370
3-[(3,5-dibromophenyl)methylidene]-1H-indol-2-one
CID 75299455
(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126118552
5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1340694
3-[(3-fluorophenyl)methylsulfinylmethylidene]-1H-indol-2-one
CID 150983896

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 126121884) is (3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1.
What is the InChIKey of (3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is SEBHHUWUEJQSEV-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H14Br2FNO2/c23-18-10-14(9-17-16-6-1-2-7-20(16)26-22(17)27)11-19(24)21(18)28-12-13-4-3-5-15(25)8-13/h1-11H,12H2,(H,26,27)/b17-9-.
What are the key properties of (3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 503.17 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 126121884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).