4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide

C16H12BrN3O — CID 135458690

IUPAC4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O/c17-13-7-5-11(6-8-13)16(21)20-19-10-12-9-18-15-4-2-1-3-14(12)15/h1-10,18H,(H,20,21)/b19-10+
InChIKeySLNQPEBMNYFHSG-VXLYETTFSA-N
MW342.20 g/mol
LogP3.69
Rot. Bonds3

About 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide

4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide (PubChem CID 135458690) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
PubChem CID135458690
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O/c17-13-7-5-11(6-8-13)16(21)20-19-10-12-9-18-15-4-2-1-3-14(12)15/h1-10,18H,(H,20,21)/b19-10+
InChIKeySLNQPEBMNYFHSG-VXLYETTFSA-N
XLogP3.69
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide (CID 135458690) is 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide is O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide?
The InChIKey is SLNQPEBMNYFHSG-VXLYETTFSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-13-7-5-11(6-8-13)16(21)20-19-10-12-9-18-15-4-2-1-3-14(12)15/h1-10,18H,(H,20,21)/b19-10+.
What are the key properties of 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide?
4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide has a molecular weight of 342.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide is sourced from PubChem (CID 135458690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).