5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C20H13BrIN3O3 — CID 126022010

IUPAC5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cccn1-c1ccc(O)cc1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C20H13BrIN3O3/c21-13-8-12-9-18(28-19(12)17(22)10-13)20(27)24-23-11-15-2-1-7-25(15)14-3-5-16(26)6-4-14/h1-11,26H,(H,24,27)/b23-11-
InChIKeyZSNLFLMCIARDDV-KSEXSDGBSA-N
MW550.15 g/mol
LogP5.06
Rot. Bonds4

About 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126022010) has the molecular formula C20H13BrIN3O3 and a molecular weight of 550.15 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126022010
Molecular FormulaC20H13BrIN3O3
Molecular Weight550.15 g/mol
Exact Mass548.92
IUPAC Name5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cccn1-c1ccc(O)cc1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C20H13BrIN3O3/c21-13-8-12-9-18(28-19(12)17(22)10-13)20(27)24-23-11-15-2-1-7-25(15)14-3-5-16(26)6-4-14/h1-11,26H,(H,24,27)/b23-11-
InChIKeyZSNLFLMCIARDDV-KSEXSDGBSA-N
XLogP5.06
TPSA79.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.15
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21374400
5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376279
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126023406
5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 50855509
5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015939
5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5227780
5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126249401
5-bromo-7-iodo-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1283944
4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 126029104
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137173040

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126022010) is 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cccn1-c1ccc(O)cc1)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is ZSNLFLMCIARDDV-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H13BrIN3O3/c21-13-8-12-9-18(28-19(12)17(22)10-13)20(27)24-23-11-15-2-1-7-25(15)14-3-5-16(26)6-4-14/h1-11,26H,(H,24,27)/b23-11-.
What are the key properties of 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 550.15 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126022010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).