3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one

C15H8Cl2INO — CID 57120788

IUPAC3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one
SMILESO=C1Nc2ccc(I)cc2C1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl2INO/c16-9-2-1-8(13(17)6-9)5-12-11-7-10(18)3-4-14(11)19-15(12)20/h1-7H,(H,19,20)
InChIKeyVTVZMQJIJQUOKL-UHFFFAOYSA-N
MW416.05 g/mol
LogP5.09
Rot. Bonds1

About 3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one

3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one (PubChem CID 57120788) has the molecular formula C15H8Cl2INO and a molecular weight of 416.05 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one
PubChem CID57120788
Molecular FormulaC15H8Cl2INO
Molecular Weight416.05 g/mol
Exact Mass414.90
IUPAC Name3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one
SMILESO=C1Nc2ccc(I)cc2C1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl2INO/c16-9-2-1-8(13(17)6-9)5-12-11-7-10(18)3-4-14(11)19-15(12)20/h1-7H,(H,19,20)
InChIKeyVTVZMQJIJQUOKL-UHFFFAOYSA-N
XLogP5.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.05
LogP ≤ 55.09
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-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one (CID 57120788) is 3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one is O=C1Nc2ccc(I)cc2C1=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one?
The InChIKey is VTVZMQJIJQUOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2INO/c16-9-2-1-8(13(17)6-9)5-12-11-7-10(18)3-4-14(11)19-15(12)20/h1-7H,(H,19,20).
What are the key properties of 3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one?
3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one has a molecular weight of 416.05 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one is sourced from PubChem (CID 57120788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).