(3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one

C16H9ClF3NO2 — CID 71245718

IUPAC(3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H9ClF3NO2/c17-10-4-5-14-12(8-10)13(15(22)21-14)7-9-2-1-3-11(6-9)23-16(18,19)20/h1-8H,(H,21,22)/b13-7+
InChIKeyKXSHMNZNYCPRMC-NTUHNPAUSA-N
MW339.70 g/mol
LogP4.73
Rot. Bonds2

About (3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one (PubChem CID 71245718) has the molecular formula C16H9ClF3NO2 and a molecular weight of 339.70 g/mol. Its IUPAC name is (3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one
PubChem CID71245718
Molecular FormulaC16H9ClF3NO2
Molecular Weight339.70 g/mol
Exact Mass339.03
IUPAC Name(3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H9ClF3NO2/c17-10-4-5-14-12(8-10)13(15(22)21-14)7-9-2-1-3-11(6-9)23-16(18,19)20/h1-8H,(H,21,22)/b13-7+
InChIKeyKXSHMNZNYCPRMC-NTUHNPAUSA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 54.73
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)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one (CID 71245718) is (3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2/C1=C\c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is KXSHMNZNYCPRMC-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H9ClF3NO2/c17-10-4-5-14-12(8-10)13(15(22)21-14)7-9-2-1-3-11(6-9)23-16(18,19)20/h1-8H,(H,21,22)/b13-7+.
What are the key properties of (3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 339.70 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 71245718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).