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

C18H10Br2F3NO2 — CID 72608344

IUPAC3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
SMILESCc1c(Br)cc(C=C2C(=O)Nc3ccc(C(=O)C(F)(F)F)cc32)cc1Br
InChIInChI=1S/C18H10Br2F3NO2/c1-8-13(19)5-9(6-14(8)20)4-12-11-7-10(16(25)18(21,22)23)2-3-15(11)24-17(12)26/h2-7H,1H3,(H,24,26)
InChIKeyCMDBSMVVETYXNU-UHFFFAOYSA-N
MW489.09 g/mol
LogP5.76
Rot. Bonds2

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

3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one (PubChem CID 72608344) has the molecular formula C18H10Br2F3NO2 and a molecular weight of 489.09 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
PubChem CID72608344
Molecular FormulaC18H10Br2F3NO2
Molecular Weight489.09 g/mol
Exact Mass486.90
IUPAC Name3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
SMILESCc1c(Br)cc(C=C2C(=O)Nc3ccc(C(=O)C(F)(F)F)cc32)cc1Br
InChIInChI=1S/C18H10Br2F3NO2/c1-8-13(19)5-9(6-14(8)20)4-12-11-7-10(16(25)18(21,22)23)2-3-15(11)24-17(12)26/h2-7H,1H3,(H,24,26)
InChIKeyCMDBSMVVETYXNU-UHFFFAOYSA-N
XLogP5.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.09
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylphenyl)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-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
CID 72608342
(3Z)-N-benzyl-3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
CID 59963991
3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 72608334
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3E)-3-[(3-fluorophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 112979206
[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
CID 175429105
(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 87889964
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
CID 177342268
CID 177342268
4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid
CID 70242307
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one?
The IUPAC name of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one (CID 72608344) is 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one is Cc1c(Br)cc(C=C2C(=O)Nc3ccc(C(=O)C(F)(F)F)cc32)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one?
The InChIKey is CMDBSMVVETYXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2F3NO2/c1-8-13(19)5-9(6-14(8)20)4-12-11-7-10(16(25)18(21,22)23)2-3-15(11)24-17(12)26/h2-7H,1H3,(H,24,26).
What are the key properties of 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one?
3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one has a molecular weight of 489.09 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-methylphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one is sourced from PubChem (CID 72608344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).