3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one

C16H8F4INO — CID 57011330

IUPAC3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one
SMILESO=C1Nc2ccc(I)cc2C1=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C16H8F4INO/c17-13-3-1-9(16(18,19)20)5-8(13)6-12-11-7-10(21)2-4-14(11)22-15(12)23/h1-7H,(H,22,23)
InChIKeyVADXGAYHMVIOIU-UHFFFAOYSA-N
MW433.14 g/mol
LogP4.94
Rot. Bonds1

About 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one

3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one (PubChem CID 57011330) has the molecular formula C16H8F4INO and a molecular weight of 433.14 g/mol. Its IUPAC name is 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one.

Molecular Properties

Compound Name3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one
PubChem CID57011330
Molecular FormulaC16H8F4INO
Molecular Weight433.14 g/mol
Exact Mass432.96
IUPAC Name3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one
SMILESO=C1Nc2ccc(I)cc2C1=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C16H8F4INO/c17-13-3-1-9(16(18,19)20)5-8(13)6-12-11-7-10(21)2-4-14(11)22-15(12)23/h1-7H,(H,22,23)
InChIKeyVADXGAYHMVIOIU-UHFFFAOYSA-N
XLogP4.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.14
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one?
The IUPAC name of 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one (CID 57011330) is 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one.
What is the SMILES notation for 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one?
The canonical SMILES for 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one is O=C1Nc2ccc(I)cc2C1=Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one?
The InChIKey is VADXGAYHMVIOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4INO/c17-13-3-1-9(16(18,19)20)5-8(13)6-12-11-7-10(21)2-4-14(11)22-15(12)23/h1-7H,(H,22,23).
What are the key properties of 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one?
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one has a molecular weight of 433.14 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one is sourced from PubChem (CID 57011330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).