5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide

C24H15BrIN3O2 — CID 21374400

IUPAC5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cccn1-c1ccc2ccccc2c1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C24H15BrIN3O2/c25-18-10-17-12-22(31-23(17)21(26)13-18)24(30)28-27-14-20-6-3-9-29(20)19-8-7-15-4-1-2-5-16(15)11-19/h1-14H,(H,28,30)/b27-14+
InChIKeyGVLQKAUETLYPOL-MZJWZYIUSA-N
MW584.21 g/mol
LogP6.51
Rot. Bonds4

About 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21374400) has the molecular formula C24H15BrIN3O2 and a molecular weight of 584.21 g/mol. Its IUPAC name is 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21374400
Molecular FormulaC24H15BrIN3O2
Molecular Weight584.21 g/mol
Exact Mass582.94
IUPAC Name5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cccn1-c1ccc2ccccc2c1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C24H15BrIN3O2/c25-18-10-17-12-22(31-23(17)21(26)13-18)24(30)28-27-14-20-6-3-9-29(20)19-8-7-15-4-1-2-5-16(15)11-19/h1-14H,(H,28,30)/b27-14+
InChIKeyGVLQKAUETLYPOL-MZJWZYIUSA-N
XLogP6.51
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.21
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022010
5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376279
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)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126019339
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015678
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
5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375867
2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide
CID 21374448
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21374400) is 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cccn1-c1ccc2ccccc2c1)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is GVLQKAUETLYPOL-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H15BrIN3O2/c25-18-10-17-12-22(31-23(17)21(26)13-18)24(30)28-27-14-20-6-3-9-29(20)19-8-7-15-4-1-2-5-16(15)11-19/h1-14H,(H,28,30)/b27-14+.
What are the key properties of 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 584.21 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21374400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).