5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde

C21H13Br2NO3 — CID 141249110

IUPAC5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(CN2C(=O)/C(=C/c3ccc(Br)cc3)c3cc(Br)ccc32)o1
InChIInChI=1S/C21H13Br2NO3/c22-14-3-1-13(2-4-14)9-19-18-10-15(23)5-8-20(18)24(21(19)26)11-16-6-7-17(12-25)27-16/h1-10,12H,11H2/b19-9+
InChIKeyDBHHPYNWMNGFJE-DJKKODMXSA-N
MW487.15 g/mol
LogP5.70
Rot. Bonds4

About 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde

5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde (PubChem CID 141249110) has the molecular formula C21H13Br2NO3 and a molecular weight of 487.15 g/mol. Its IUPAC name is 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
PubChem CID141249110
Molecular FormulaC21H13Br2NO3
Molecular Weight487.15 g/mol
Exact Mass484.93
IUPAC Name5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(CN2C(=O)/C(=C/c3ccc(Br)cc3)c3cc(Br)ccc32)o1
InChIInChI=1S/C21H13Br2NO3/c22-14-3-1-13(2-4-14)9-19-18-10-15(23)5-8-20(18)24(21(19)26)11-16-6-7-17(12-25)27-16/h1-10,12H,11H2/b19-9+
InChIKeyDBHHPYNWMNGFJE-DJKKODMXSA-N
XLogP5.70
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.15
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
CID 141129202
5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
CID 141129216
5-bromo-3-[(3-chlorophenyl)methylidene]-1-(morpholin-4-ylmethyl)indol-2-one
CID 171132427
(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one
CID 2128330
methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate
CID 2458695
5-(4-bromo-2-hydroxyphenyl)furan-2-carbaldehyde
CID 169331808
5-[(5-bromo-2-methylphenoxy)methyl]furan-2-carbaldehyde
CID 107285070
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 2880226
5-[(3-methyl-4-oxopiperidin-1-yl)methyl]furan-2-carbaldehyde
CID 114501239
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
(3Z)-1-benzyl-3-[(4-nitrophenyl)methylidene]indol-2-one
CID 122182267

Frequently Asked Questions

What is the IUPAC name of 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde (CID 141249110) is 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde is O=Cc1ccc(CN2C(=O)/C(=C/c3ccc(Br)cc3)c3cc(Br)ccc32)o1.
What is the InChIKey of 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
The InChIKey is DBHHPYNWMNGFJE-DJKKODMXSA-N. The full InChI is InChI=1S/C21H13Br2NO3/c22-14-3-1-13(2-4-14)9-19-18-10-15(23)5-8-20(18)24(21(19)26)11-16-6-7-17(12-25)27-16/h1-10,12H,11H2/b19-9+.
What are the key properties of 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde has a molecular weight of 487.15 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde is sourced from PubChem (CID 141249110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).