5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

C22H16Br2ClN3O2 — CID 21375548

IUPAC5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3cc(Br)cc(Br)c3o2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16Br2ClN3O2/c1-12-7-15(13(2)28(12)18-5-3-17(25)4-6-18)11-26-27-22(29)20-9-14-8-16(23)10-19(24)21(14)30-20/h3-11H,1-2H3,(H,27,29)/b26-11+
InChIKeyIGQQGKNFWMZVBV-KBKYJPHKSA-N
MW549.65 g/mol
LogP6.78
Rot. Bonds4

About 5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375548) has the molecular formula C22H16Br2ClN3O2 and a molecular weight of 549.65 g/mol. Its IUPAC name is 5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21375548
Molecular FormulaC22H16Br2ClN3O2
Molecular Weight549.65 g/mol
Exact Mass546.93
IUPAC Name5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3cc(Br)cc(Br)c3o2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16Br2ClN3O2/c1-12-7-15(13(2)28(12)18-5-3-17(25)4-6-18)11-26-27-22(29)20-9-14-8-16(23)10-19(24)21(14)30-20/h3-11H,1-2H3,(H,27,29)/b26-11+
InChIKeyIGQQGKNFWMZVBV-KBKYJPHKSA-N
XLogP6.78
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375995
5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376009
5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126020861
5,7-dibromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375712
5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376233
N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126025334
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375573
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376254

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375548) is 5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is Cc1cc(/C=N/NC(=O)c2cc3cc(Br)cc(Br)c3o2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is IGQQGKNFWMZVBV-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H16Br2ClN3O2/c1-12-7-15(13(2)28(12)18-5-3-17(25)4-6-18)11-26-27-22(29)20-9-14-8-16(23)10-19(24)21(14)30-20/h3-11H,1-2H3,(H,27,29)/b26-11+.
What are the key properties of 5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 6.78, 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-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).