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

C21H11Br2Cl2NO2 — CID 54524274

IUPAC3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3ccc(Cl)cc3Cl)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C21H11Br2Cl2NO2/c22-16-6-10(7-17(23)20(16)27)5-15-14-8-11(1-4-19(14)26-21(15)28)13-3-2-12(24)9-18(13)25/h1-9,27H,(H,26,28)
InChIKeyYRZYXBZFKYTPCU-UHFFFAOYSA-N
MW540.04 g/mol
LogP7.38
Rot. Bonds2

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

3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one (PubChem CID 54524274) has the molecular formula C21H11Br2Cl2NO2 and a molecular weight of 540.04 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
PubChem CID54524274
Molecular FormulaC21H11Br2Cl2NO2
Molecular Weight540.04 g/mol
Exact Mass536.85
IUPAC Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3ccc(Cl)cc3Cl)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C21H11Br2Cl2NO2/c22-16-6-10(7-17(23)20(16)27)5-15-14-8-11(1-4-19(14)26-21(15)28)13-3-2-12(24)9-18(13)25/h1-9,27H,(H,26,28)
InChIKeyYRZYXBZFKYTPCU-UHFFFAOYSA-N
XLogP7.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 57.38
H-Bond Donors ≤ 52
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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Related Compounds

(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 54457732
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride
CID 56667992
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
(3E)-6-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 72710618
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
CID 72608342
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 87889913
3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 4115418
3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 72608334

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one (CID 54524274) is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one is O=C1Nc2ccc(-c3ccc(Cl)cc3Cl)cc2C1=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one?
The InChIKey is YRZYXBZFKYTPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Br2Cl2NO2/c22-16-6-10(7-17(23)20(16)27)5-15-14-8-11(1-4-19(14)26-21(15)28)13-3-2-12(24)9-18(13)25/h1-9,27H,(H,26,28).
What are the key properties of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one?
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one has a molecular weight of 540.04 g/mol, XLogP of 7.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one is sourced from PubChem (CID 54524274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).