(3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one

C22H16BrN3O — CID 135903570

IUPAC(3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=N\N=C/c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H16BrN3O/c23-18-10-11-20-19(13-18)21(22(27)25-20)26-24-14-17-8-6-16(7-9-17)12-15-4-2-1-3-5-15/h1-11,13-14H,12H2,(H,25,26,27)/b24-14-
InChIKeyJJNTXQHKZLZYCZ-OYKKKHCWSA-N
MW418.29 g/mol
LogP4.82
Rot. Bonds4

About (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one

(3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one (PubChem CID 135903570) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one
PubChem CID135903570
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC Name(3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=N\N=C/c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H16BrN3O/c23-18-10-11-20-19(13-18)21(22(27)25-20)26-24-14-17-8-6-16(7-9-17)12-15-4-2-1-3-5-15/h1-11,13-14H,12H2,(H,25,26,27)/b24-14-
InChIKeyJJNTXQHKZLZYCZ-OYKKKHCWSA-N
XLogP4.82
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one?
The IUPAC name of (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one (CID 135903570) is (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one is O=C1Nc2ccc(Br)cc2/C1=N\N=C/c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one?
The InChIKey is JJNTXQHKZLZYCZ-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H16BrN3O/c23-18-10-11-20-19(13-18)21(22(27)25-20)26-24-14-17-8-6-16(7-9-17)12-15-4-2-1-3-5-15/h1-11,13-14H,12H2,(H,25,26,27)/b24-14-.
What are the key properties of (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one?
(3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one has a molecular weight of 418.29 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-(4-benzylphenyl)methylidenehydrazinylidene]-5-bromo-1H-indol-2-one is sourced from PubChem (CID 135903570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).