5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

C21H17BrN4O2 — CID 126226699

IUPAC5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c(C)n1-c1ccccn1
InChIInChI=1S/C21H17BrN4O2/c1-13-9-16(14(2)26(13)20-5-3-4-8-23-20)12-24-25-21(27)19-11-15-10-17(22)6-7-18(15)28-19/h3-12H,1-2H3,(H,25,27)/b24-12+
InChIKeyASTJSAOFBXNHBM-WYMPLXKRSA-N
MW437.30 g/mol
LogP4.76
Rot. Bonds4

About 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126226699) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126226699
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c(C)n1-c1ccccn1
InChIInChI=1S/C21H17BrN4O2/c1-13-9-16(14(2)26(13)20-5-3-4-8-23-20)12-24-25-21(27)19-11-15-10-17(22)6-7-18(15)28-19/h3-12H,1-2H3,(H,25,27)/b24-12+
InChIKeyASTJSAOFBXNHBM-WYMPLXKRSA-N
XLogP4.76
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126025334
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]pyridine-4-carboxamide
CID 126252152
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide
CID 126254282
N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194285
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3518174
N-[(Z)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193803
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375995
5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173960
5-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 136765272

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 126226699) is 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is Cc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c(C)n1-c1ccccn1.
What is the InChIKey of 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is ASTJSAOFBXNHBM-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-13-9-16(14(2)26(13)20-5-3-4-8-23-20)12-24-25-21(27)19-11-15-10-17(22)6-7-18(15)28-19/h3-12H,1-2H3,(H,25,27)/b24-12+.
What are the key properties of 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 437.30 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126226699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).