5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one

C23H15BrF3NO2 — CID 57085630

IUPAC5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1cccc(Oc3cccc(C(F)(F)F)c3)c1)C(=O)N2
InChIInChI=1S/C23H15BrF3NO2/c1-13-19(24)8-9-20-21(13)18(22(29)28-20)11-14-4-2-6-16(10-14)30-17-7-3-5-15(12-17)23(25,26)27/h2-12H,1H3,(H,28,29)
InChIKeyCOQWYUSFOAGXKA-UHFFFAOYSA-N
MW474.28 g/mol
LogP7.06
Rot. Bonds3

About 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one

5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 57085630) has the molecular formula C23H15BrF3NO2 and a molecular weight of 474.28 g/mol. Its IUPAC name is 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID57085630
Molecular FormulaC23H15BrF3NO2
Molecular Weight474.28 g/mol
Exact Mass473.02
IUPAC Name5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1cccc(Oc3cccc(C(F)(F)F)c3)c1)C(=O)N2
InChIInChI=1S/C23H15BrF3NO2/c1-13-19(24)8-9-20-21(13)18(22(29)28-20)11-14-4-2-6-16(10-14)30-17-7-3-5-15(12-17)23(25,26)27/h2-12H,1H3,(H,28,29)
InChIKeyCOQWYUSFOAGXKA-UHFFFAOYSA-N
XLogP7.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.28
LogP ≤ 57.06
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 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one (CID 57085630) is 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one is Cc1c(Br)ccc2c1C(=Cc1cccc(Oc3cccc(C(F)(F)F)c3)c1)C(=O)N2.
What is the InChIKey of 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is COQWYUSFOAGXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3NO2/c1-13-19(24)8-9-20-21(13)18(22(29)28-20)11-14-4-2-6-16(10-14)30-17-7-3-5-15(12-17)23(25,26)27/h2-12H,1H3,(H,28,29).
What are the key properties of 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one?
5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 474.28 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-3-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 57085630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).