5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C21H19BrIN3O2 — CID 5227780

IUPAC5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(N2CCCC2)ccc1C=NNC(=O)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C21H19BrIN3O2/c1-13-8-17(26-6-2-3-7-26)5-4-14(13)12-24-25-21(27)19-10-15-9-16(22)11-18(23)20(15)28-19/h4-5,8-12H,2-3,6-7H2,1H3,(H,25,27)
InChIKeyRFWXLDUSLKWUOU-UHFFFAOYSA-N
MW552.21 g/mol
LogP5.47
Rot. Bonds4

About 5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 5227780) has the molecular formula C21H19BrIN3O2 and a molecular weight of 552.21 g/mol. Its IUPAC name is 5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID5227780
Molecular FormulaC21H19BrIN3O2
Molecular Weight552.21 g/mol
Exact Mass550.97
IUPAC Name5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(N2CCCC2)ccc1C=NNC(=O)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C21H19BrIN3O2/c1-13-8-17(26-6-2-3-7-26)5-4-14(13)12-24-25-21(27)19-10-15-9-16(22)11-18(23)20(15)28-19/h4-5,8-12H,2-3,6-7H2,1H3,(H,25,27)
InChIKeyRFWXLDUSLKWUOU-UHFFFAOYSA-N
XLogP5.47
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.21
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-7-methoxy-N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126253070
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126023406
N-[(E)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126072075
5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126249401
5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015939
5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022010
5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126018488
5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 50855509
5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21374400
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137173040
5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022755

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 5227780) is 5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide is Cc1cc(N2CCCC2)ccc1C=NNC(=O)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is RFWXLDUSLKWUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrIN3O2/c1-13-8-17(26-6-2-3-7-26)5-4-14(13)12-24-25-21(27)19-10-15-9-16(22)11-18(23)20(15)28-19/h4-5,8-12H,2-3,6-7H2,1H3,(H,25,27).
What are the key properties of 5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 552.21 g/mol, XLogP of 5.47, 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-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5227780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).