N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

C22H16BrClFN3O2 — CID 126025334

IUPACN-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c(C)n1-c1ccc(Br)cc1F
InChIInChI=1S/C22H16BrClFN3O2/c1-12-7-15(13(2)28(12)19-5-3-16(23)10-18(19)25)11-26-27-22(29)21-9-14-8-17(24)4-6-20(14)30-21/h3-11H,1-2H3,(H,27,29)/b26-11+
InChIKeyUCHFVYKKWMMYQZ-KBKYJPHKSA-N
MW488.74 g/mol
LogP6.16
Rot. Bonds4

About N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 126025334) has the molecular formula C22H16BrClFN3O2 and a molecular weight of 488.74 g/mol. Its IUPAC name is N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
PubChem CID126025334
Molecular FormulaC22H16BrClFN3O2
Molecular Weight488.74 g/mol
Exact Mass487.01
IUPAC NameN-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c(C)n1-c1ccc(Br)cc1F
InChIInChI=1S/C22H16BrClFN3O2/c1-12-7-15(13(2)28(12)19-5-3-16(23)10-18(19)25)11-26-27-22(29)21-9-14-8-17(24)4-6-20(14)30-21/h3-11H,1-2H3,(H,27,29)/b26-11+
InChIKeyUCHFVYKKWMMYQZ-KBKYJPHKSA-N
XLogP6.16
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 56.16
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

N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126226008
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192943
5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126226699
ethyl 2-[3-[(E)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 126029876
5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375548
5-bromo-N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126020861
5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126151566
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126191590
5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3518174
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194285
5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375995

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (CID 126025334) is N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is Cc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c(C)n1-c1ccc(Br)cc1F.
What is the InChIKey of N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is UCHFVYKKWMMYQZ-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H16BrClFN3O2/c1-12-7-15(13(2)28(12)19-5-3-16(23)10-18(19)25)11-26-27-22(29)21-9-14-8-17(24)4-6-20(14)30-21/h3-11H,1-2H3,(H,27,29)/b26-11+.
What are the key properties of N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 488.74 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126025334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).