5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide

C20H13Br2N3O2 — CID 21376279

IUPAC5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cccn1-c1ccccc1)c1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C20H13Br2N3O2/c21-14-9-13-10-18(27-19(13)17(22)11-14)20(26)24-23-12-16-7-4-8-25(16)15-5-2-1-3-6-15/h1-12H,(H,24,26)/b23-12-
InChIKeyOYDADKCCHSQMDO-FMCGGJTJSA-N
MW487.15 g/mol
LogP5.51
Rot. Bonds4

About 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376279) has the molecular formula C20H13Br2N3O2 and a molecular weight of 487.15 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21376279
Molecular FormulaC20H13Br2N3O2
Molecular Weight487.15 g/mol
Exact Mass484.94
IUPAC Name5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cccn1-c1ccccc1)c1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C20H13Br2N3O2/c21-14-9-13-10-18(27-19(13)17(22)11-14)20(26)24-23-12-16-7-4-8-25(16)15-5-2-1-3-6-15/h1-12H,(H,24,26)/b23-12-
InChIKeyOYDADKCCHSQMDO-FMCGGJTJSA-N
XLogP5.51
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.15
LogP ≤ 55.51
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': '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-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21374400
5,7-dibromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375712
N-[(Z)-anthracen-9-ylmethylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21375519
5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376233
N-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-phenylacetamide
CID 4556577
5,7-dibromo-N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376041
4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1283944
4-[2-[(Z)-[(3,5-dibromo-2-hydroxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256937
5,7-dibromo-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563355
5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376065
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21376279) is 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cccn1-c1ccccc1)c1cc2cc(Br)cc(Br)c2o1.
What is the InChIKey of 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is OYDADKCCHSQMDO-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H13Br2N3O2/c21-14-9-13-10-18(27-19(13)17(22)11-14)20(26)24-23-12-16-7-4-8-25(16)15-5-2-1-3-6-15/h1-12H,(H,24,26)/b23-12-.
What are the key properties of 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 487.15 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).