5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

C21H15BrIN3O3 — CID 50855509

IUPAC5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-n2ccc(/C=N\NC(=O)c3cc4cc(Br)cc(I)c4o3)c2)cc1
InChIInChI=1S/C21H15BrIN3O3/c1-28-17-4-2-16(3-5-17)26-7-6-13(12-26)11-24-25-21(27)19-9-14-8-15(22)10-18(23)20(14)29-19/h2-12H,1H3,(H,25,27)/b24-11-
InChIKeyTTZJINSAPCNZJB-MYKKPKGFSA-N
MW564.18 g/mol
LogP5.36
Rot. Bonds5

About 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 50855509) has the molecular formula C21H15BrIN3O3 and a molecular weight of 564.18 g/mol. Its IUPAC name is 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID50855509
Molecular FormulaC21H15BrIN3O3
Molecular Weight564.18 g/mol
Exact Mass562.93
IUPAC Name5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-n2ccc(/C=N\NC(=O)c3cc4cc(Br)cc(I)c4o3)c2)cc1
InChIInChI=1S/C21H15BrIN3O3/c1-28-17-4-2-16(3-5-17)26-7-6-13(12-26)11-24-25-21(27)19-9-14-8-15(22)10-18(23)20(14)29-19/h2-12H,1H3,(H,25,27)/b24-11-
InChIKeyTTZJINSAPCNZJB-MYKKPKGFSA-N
XLogP5.36
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.18
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288
5-bromo-7-iodo-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide
CID 50855304
5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126249401
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-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21374400
5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022010
5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5227780
3-hydroxy-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 50855396
4-methoxy-N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50855117
5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016453

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 50855509) is 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is COc1ccc(-n2ccc(/C=N\NC(=O)c3cc4cc(Br)cc(I)c4o3)c2)cc1.
What is the InChIKey of 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is TTZJINSAPCNZJB-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H15BrIN3O3/c1-28-17-4-2-16(3-5-17)26-7-6-13(12-26)11-24-25-21(27)19-9-14-8-15(22)10-18(23)20(14)29-19/h2-12H,1H3,(H,25,27)/b24-11-.
What are the key properties of 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 564.18 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50855509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).