5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide

C22H18BrN3O3 — CID 50856969

IUPAC5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-n2c(C)ccc2/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C22H18BrN3O3/c1-14-3-5-18(26(14)17-6-8-19(28-2)9-7-17)13-24-25-22(27)21-12-15-11-16(23)4-10-20(15)29-21/h3-13H,1-2H3,(H,25,27)/b24-13-
InChIKeyHUOXOMLBYHOUET-CFRMEGHHSA-N
MW452.31 g/mol
LogP5.07
Rot. Bonds5

About 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 50856969) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID50856969
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-n2c(C)ccc2/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C22H18BrN3O3/c1-14-3-5-18(26(14)17-6-8-19(28-2)9-7-17)13-24-25-22(27)21-12-15-11-16(23)4-10-20(15)29-21/h3-13H,1-2H3,(H,25,27)/b24-13-
InChIKeyHUOXOMLBYHOUET-CFRMEGHHSA-N
XLogP5.07
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-bromo-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5433414
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856591
5-bromo-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 2986420
2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856631
7-methoxy-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 50856409
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167
5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126194532
5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126226699
2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126193553
5-bromo-N-(2,5-dimethylpyrrol-1-yl)-1-benzofuran-2-carboxamide
CID 43822479

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 50856969) is 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide is COc1ccc(-n2c(C)ccc2/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc1.
What is the InChIKey of 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is HUOXOMLBYHOUET-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-14-3-5-18(26(14)17-6-8-19(28-2)9-7-17)13-24-25-22(27)21-12-15-11-16(23)4-10-20(15)29-21/h3-13H,1-2H3,(H,25,27)/b24-13-.
What are the key properties of 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 452.31 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50856969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).