(3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one

C17H12F3NO2 — CID 44582275

IUPAC(3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc2c(c1)NC(=O)/C2=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3NO2/c1-23-12-5-6-13-14(16(22)21-15(13)9-12)8-10-3-2-4-11(7-10)17(18,19)20/h2-9H,1H3,(H,21,22)/b14-8+
InChIKeyIMMSTTLCNQGIBC-RIYZIHGNSA-N
MW319.28 g/mol
LogP4.21
Rot. Bonds2

About (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one

(3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one (PubChem CID 44582275) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
PubChem CID44582275
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name(3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc2c(c1)NC(=O)/C2=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3NO2/c1-23-12-5-6-13-14(16(22)21-15(13)9-12)8-10-3-2-4-11(7-10)17(18,19)20/h2-9H,1H3,(H,21,22)/b14-8+
InChIKeyIMMSTTLCNQGIBC-RIYZIHGNSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.21
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 (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one (CID 44582275) is (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one is COc1ccc2c(c1)NC(=O)/C2=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is IMMSTTLCNQGIBC-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H12F3NO2/c1-23-12-5-6-13-14(16(22)21-15(13)9-12)8-10-3-2-4-11(7-10)17(18,19)20/h2-9H,1H3,(H,21,22)/b14-8+.
What are the key properties of (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
(3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 319.28 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methoxy-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 44582275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).