5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C23H18BrClIN3O3 — CID 126020861

IUPAC5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)c1C
InChIInChI=1S/C23H18BrClIN3O3/c1-12-6-15(13(2)29(12)19-10-17(25)4-5-20(19)31-3)11-27-28-23(30)21-8-14-7-16(24)9-18(26)22(14)32-21/h4-11H,1-3H3,(H,28,30)/b27-11-
InChIKeyWVHSRHAHDIWQKA-BCHBDCPOSA-N
MW626.68 g/mol
LogP6.63
Rot. Bonds5

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

5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126020861) has the molecular formula C23H18BrClIN3O3 and a molecular weight of 626.68 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126020861
Molecular FormulaC23H18BrClIN3O3
Molecular Weight626.68 g/mol
Exact Mass624.93
IUPAC Name5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)c1C
InChIInChI=1S/C23H18BrClIN3O3/c1-12-6-15(13(2)29(12)19-10-17(25)4-5-20(19)31-3)11-27-28-23(30)21-8-14-7-16(24)9-18(26)22(14)32-21/h4-11H,1-3H3,(H,28,30)/b27-11-
InChIKeyWVHSRHAHDIWQKA-BCHBDCPOSA-N
XLogP6.63
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375548
N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126025334
N-[(E)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126003693
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)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022755
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838004
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5227780
4-chloro-N-[(Z)-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126199866
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192943
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126020861) is 5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is COc1ccc(Cl)cc1-n1c(C)cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)c1C.
What is the InChIKey of 5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is WVHSRHAHDIWQKA-BCHBDCPOSA-N. The full InChI is InChI=1S/C23H18BrClIN3O3/c1-12-6-15(13(2)29(12)19-10-17(25)4-5-20(19)31-3)11-27-28-23(30)21-8-14-7-16(24)9-18(26)22(14)32-21/h4-11H,1-3H3,(H,28,30)/b27-11-.
What are the key properties of 5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 626.68 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126020861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).