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

C17H8Br2F3NO3 — CID 72608342

IUPAC3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)C(F)(F)F)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H8Br2F3NO3/c18-11-4-7(5-12(19)14(11)24)3-10-9-6-8(15(25)17(20,21)22)1-2-13(9)23-16(10)26/h1-6,24H,(H,23,26)
InChIKeyAQVLOWBZSMUTAH-UHFFFAOYSA-N
MW491.06 g/mol
LogP5.15
Rot. Bonds2

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

3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one (PubChem CID 72608342) has the molecular formula C17H8Br2F3NO3 and a molecular weight of 491.06 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
PubChem CID72608342
Molecular FormulaC17H8Br2F3NO3
Molecular Weight491.06 g/mol
Exact Mass488.88
IUPAC Name3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)C(F)(F)F)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H8Br2F3NO3/c18-11-4-7(5-12(19)14(11)24)3-10-9-6-8(15(25)17(20,21)22)1-2-13(9)23-16(10)26/h1-6,24H,(H,23,26)
InChIKeyAQVLOWBZSMUTAH-UHFFFAOYSA-N
XLogP5.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.06
LogP ≤ 55.15
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'}

Analyze 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
CID 72608344
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 54457732
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
CID 54524274
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride
CID 56667992
(3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 87889831
(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 87889964
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
(3E)-3-[(3-fluorophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 112979206
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 69305785
5-benzoyl-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 54393078
3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 4115418

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one (CID 72608342) is 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one is O=C1Nc2ccc(C(=O)C(F)(F)F)cc2C1=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one?
The InChIKey is AQVLOWBZSMUTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2F3NO3/c18-11-4-7(5-12(19)14(11)24)3-10-9-6-8(15(25)17(20,21)22)1-2-13(9)23-16(10)26/h1-6,24H,(H,23,26).
What are the key properties of 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one?
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one has a molecular weight of 491.06 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one is sourced from PubChem (CID 72608342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).