(3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one

C16H8Cl2F3NO — CID 45029460

IUPAC(3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(ccc(Cl)c2Cl)/C1=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H8Cl2F3NO/c17-12-6-5-10-11(15(23)22-14(10)13(12)18)7-8-1-3-9(4-2-8)16(19,20)21/h1-7H,(H,22,23)/b11-7+
InChIKeyVVVXHARGTONSKR-YRNVUSSQSA-N
MW358.15 g/mol
LogP5.50
Rot. Bonds1

About (3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one

(3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one (PubChem CID 45029460) has the molecular formula C16H8Cl2F3NO and a molecular weight of 358.15 g/mol. Its IUPAC name is (3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
PubChem CID45029460
Molecular FormulaC16H8Cl2F3NO
Molecular Weight358.15 g/mol
Exact Mass356.99
IUPAC Name(3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(ccc(Cl)c2Cl)/C1=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H8Cl2F3NO/c17-12-6-5-10-11(15(23)22-14(10)13(12)18)7-8-1-3-9(4-2-8)16(19,20)21/h1-7H,(H,22,23)/b11-7+
InChIKeyVVVXHARGTONSKR-YRNVUSSQSA-N
XLogP5.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.15
LogP ≤ 55.50
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)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one (CID 45029460) is (3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one is O=C1Nc2c(ccc(Cl)c2Cl)/C1=C\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is VVVXHARGTONSKR-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H8Cl2F3NO/c17-12-6-5-10-11(15(23)22-14(10)13(12)18)7-8-1-3-9(4-2-8)16(19,20)21/h1-7H,(H,22,23)/b11-7+.
What are the key properties of (3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one?
(3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 358.15 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6,7-dichloro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 45029460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).