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

C22H13Br2NO3 — CID 12972078

IUPAC(3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C22H13Br2NO3/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)/b16-8-
InChIKeyGOJCVHIFXUCJRM-PXNMLYILSA-N
MW499.16 g/mol
LogP5.64
Rot. Bonds3

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

(3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 12972078) has the molecular formula C22H13Br2NO3 and a molecular weight of 499.16 g/mol. Its IUPAC name is (3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
PubChem CID12972078
Molecular FormulaC22H13Br2NO3
Molecular Weight499.16 g/mol
Exact Mass496.93
IUPAC Name(3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C22H13Br2NO3/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)/b16-8-
InChIKeyGOJCVHIFXUCJRM-PXNMLYILSA-N
XLogP5.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.16
LogP ≤ 55.64
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 (3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one (CID 12972078) is (3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is GOJCVHIFXUCJRM-PXNMLYILSA-N. The full InChI is InChI=1S/C22H13Br2NO3/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)/b16-8-.
What are the key properties of (3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 499.16 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-benzoyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 12972078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).