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

C16H9ClF3NO — CID 2403389

IUPAC(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3NO/c17-11-4-5-12-13(15(22)21-14(12)8-11)7-9-2-1-3-10(6-9)16(18,19)20/h1-8H,(H,21,22)/b13-7+
InChIKeyXRKHFEZFGFQSOM-NTUHNPAUSA-N
MW323.70 g/mol
LogP4.85
Rot. Bonds1

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

(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one (PubChem CID 2403389) has the molecular formula C16H9ClF3NO and a molecular weight of 323.70 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
PubChem CID2403389
Molecular FormulaC16H9ClF3NO
Molecular Weight323.70 g/mol
Exact Mass323.03
IUPAC Name(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3NO/c17-11-4-5-12-13(15(22)21-14(12)8-11)7-9-2-1-3-10(6-9)16(18,19)20/h1-8H,(H,21,22)/b13-7+
InChIKeyXRKHFEZFGFQSOM-NTUHNPAUSA-N
XLogP4.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one (CID 2403389) is (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2/C1=C\c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is XRKHFEZFGFQSOM-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H9ClF3NO/c17-11-4-5-12-13(15(22)21-14(12)8-11)7-9-2-1-3-10(6-9)16(18,19)20/h1-8H,(H,21,22)/b13-7+.
What are the key properties of (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 323.70 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 2403389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).