2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile

C17H10Br2N2O — CID 57289725

IUPAC2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1ccccc1C#N)C(=O)N2
InChIInChI=1S/C17H10Br2N2O/c1-9-13(18)7-14(19)16-15(9)12(17(22)21-16)6-10-4-2-3-5-11(10)8-20/h2-7H,1H3,(H,21,22)
InChIKeyUUBHPTKWYZMNDJ-UHFFFAOYSA-N
MW418.09 g/mol
LogP4.88
Rot. Bonds1

About 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile

2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile (PubChem CID 57289725) has the molecular formula C17H10Br2N2O and a molecular weight of 418.09 g/mol. Its IUPAC name is 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
PubChem CID57289725
Molecular FormulaC17H10Br2N2O
Molecular Weight418.09 g/mol
Exact Mass415.92
IUPAC Name2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1ccccc1C#N)C(=O)N2
InChIInChI=1S/C17H10Br2N2O/c1-9-13(18)7-14(19)16-15(9)12(17(22)21-16)6-10-4-2-3-5-11(10)8-20/h2-7H,1H3,(H,21,22)
InChIKeyUUBHPTKWYZMNDJ-UHFFFAOYSA-N
XLogP4.88
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 54.88
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'}

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Related Compounds

5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57090983
5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57185404
5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57297089
5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one
CID 57307489
5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 57179639
5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57021361
5,7-dibromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57207669
5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 70000459
5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57121314
(3Z)-5,7-dibromo-3-[(2-fluorophenyl)methylidene]-1H-indol-2-one
CID 26366641
5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
CID 57225450
(3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile
CID 143061965

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile?
The IUPAC name of 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile (CID 57289725) is 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile.
What is the SMILES notation for 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile?
The canonical SMILES for 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile is Cc1c(Br)cc(Br)c2c1C(=Cc1ccccc1C#N)C(=O)N2.
What is the InChIKey of 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile?
The InChIKey is UUBHPTKWYZMNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2N2O/c1-9-13(18)7-14(19)16-15(9)12(17(22)21-16)6-10-4-2-3-5-11(10)8-20/h2-7H,1H3,(H,21,22).
What are the key properties of 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile?
2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile has a molecular weight of 418.09 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile is sourced from PubChem (CID 57289725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).