5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C32H20Br2IN3O2 — CID 126023406

IUPAC5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C32H20Br2IN3O2/c33-24-11-13-26(14-12-24)38-28(20-7-3-1-4-8-20)16-23(30(38)21-9-5-2-6-10-21)19-36-37-32(39)29-17-22-15-25(34)18-27(35)31(22)40-29/h1-19H,(H,37,39)/b36-19+
InChIKeyVXIQIRUWJQMSQD-ODNPBWNPSA-N
MW765.24 g/mol
LogP9.45
Rot. Bonds6

About 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126023406) has the molecular formula C32H20Br2IN3O2 and a molecular weight of 765.24 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126023406
Molecular FormulaC32H20Br2IN3O2
Molecular Weight765.24 g/mol
Exact Mass762.90
IUPAC Name5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C32H20Br2IN3O2/c33-24-11-13-26(14-12-24)38-28(20-7-3-1-4-8-20)16-23(30(38)21-9-5-2-6-10-21)19-36-37-32(39)29-17-22-15-25(34)18-27(35)31(22)40-29/h1-19H,(H,37,39)/b36-19+
InChIKeyVXIQIRUWJQMSQD-ODNPBWNPSA-N
XLogP9.45
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.24
LogP ≤ 59.45
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

3,5-dibromo-N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3973684
5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21374400
5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022010
5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5227780
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
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-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022240
3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
CID 4195893
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
5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375995
ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126194440

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126023406) is 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is VXIQIRUWJQMSQD-ODNPBWNPSA-N. The full InChI is InChI=1S/C32H20Br2IN3O2/c33-24-11-13-26(14-12-24)38-28(20-7-3-1-4-8-20)16-23(30(38)21-9-5-2-6-10-21)19-36-37-32(39)29-17-22-15-25(34)18-27(35)31(22)40-29/h1-19H,(H,37,39)/b36-19+.
What are the key properties of 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 765.24 g/mol, XLogP of 9.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126023406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).