5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one

C22H13Cl2NO3 — CID 54393078

IUPAC5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3ccccc3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2NO3/c23-17-9-12(10-18(24)21(17)27)8-16-15-11-14(6-7-19(15)25-22(16)28)20(26)13-4-2-1-3-5-13/h1-11,27H,(H,25,28)
InChIKeyVIARFKFCUZOLCC-UHFFFAOYSA-N
MW410.26 g/mol
LogP5.42
Rot. Bonds3

About 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one

5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 54393078) has the molecular formula C22H13Cl2NO3 and a molecular weight of 410.26 g/mol. Its IUPAC name is 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
PubChem CID54393078
Molecular FormulaC22H13Cl2NO3
Molecular Weight410.26 g/mol
Exact Mass409.03
IUPAC Name5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3ccccc3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2NO3/c23-17-9-12(10-18(24)21(17)27)8-16-15-11-14(6-7-19(15)25-22(16)28)20(26)13-4-2-1-3-5-13/h1-11,27H,(H,25,28)
InChIKeyVIARFKFCUZOLCC-UHFFFAOYSA-N
XLogP5.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one (CID 54393078) is 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(C(=O)c3ccccc3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is VIARFKFCUZOLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2NO3/c23-17-9-12(10-18(24)21(17)27)8-16-15-11-14(6-7-19(15)25-22(16)28)20(26)13-4-2-1-3-5-13/h1-11,27H,(H,25,28).
What are the key properties of 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 410.26 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 54393078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).