5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide

C21H19Br2N3O2 — CID 21370795

IUPAC5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3cc(Br)ccc3O)c2C)cc1Br
InChIInChI=1S/C21H19Br2N3O2/c1-12-4-6-17(10-19(12)23)26-13(2)8-15(14(26)3)11-24-25-21(28)18-9-16(22)5-7-20(18)27/h4-11,27H,1-3H3,(H,25,28)/b24-11+
InChIKeyMHWVODIDIMYJCE-BHGWPJFGSA-N
MW505.21 g/mol
LogP5.40
Rot. Bonds4

About 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide

5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide (PubChem CID 21370795) has the molecular formula C21H19Br2N3O2 and a molecular weight of 505.21 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
PubChem CID21370795
Molecular FormulaC21H19Br2N3O2
Molecular Weight505.21 g/mol
Exact Mass502.98
IUPAC Name5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3cc(Br)ccc3O)c2C)cc1Br
InChIInChI=1S/C21H19Br2N3O2/c1-12-4-6-17(10-19(12)23)26-13(2)8-15(14(26)3)11-24-25-21(28)18-9-16(22)5-7-20(18)27/h4-11,27H,1-3H3,(H,25,28)/b24-11+
InChIKeyMHWVODIDIMYJCE-BHGWPJFGSA-N
XLogP5.40
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.21
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 126077273
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 21370610
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126373772
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366967
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
CID 3937607
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3650834
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
5-bromo-2-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 867247
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126384417

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide (CID 21370795) is 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide is Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3cc(Br)ccc3O)c2C)cc1Br.
What is the InChIKey of 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is MHWVODIDIMYJCE-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H19Br2N3O2/c1-12-4-6-17(10-19(12)23)26-13(2)8-15(14(26)3)11-24-25-21(28)18-9-16(22)5-7-20(18)27/h4-11,27H,1-3H3,(H,25,28)/b24-11+.
What are the key properties of 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide?
5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 505.21 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 21370795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).