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

C21H13BrN2O5 — CID 141129216

IUPAC5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(CN2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3cc(Br)ccc32)o1
InChIInChI=1S/C21H13BrN2O5/c22-14-4-7-20-18(10-14)19(9-13-2-1-3-15(8-13)24(27)28)21(26)23(20)11-16-5-6-17(12-25)29-16/h1-10,12H,11H2/b19-9+
InChIKeySLKUQIYVDHPJIP-DJKKODMXSA-N
MW453.25 g/mol
LogP4.85
Rot. Bonds5

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

5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde (PubChem CID 141129216) has the molecular formula C21H13BrN2O5 and a molecular weight of 453.25 g/mol. Its IUPAC name is 5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
PubChem CID141129216
Molecular FormulaC21H13BrN2O5
Molecular Weight453.25 g/mol
Exact Mass452.00
IUPAC Name5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(CN2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3cc(Br)ccc32)o1
InChIInChI=1S/C21H13BrN2O5/c22-14-4-7-20-18(10-14)19(9-13-2-1-3-15(8-13)24(27)28)21(26)23(20)11-16-5-6-17(12-25)29-16/h1-10,12H,11H2/b19-9+
InChIKeySLKUQIYVDHPJIP-DJKKODMXSA-N
XLogP4.85
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
CID 141249110
5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
CID 141129202
(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 18823392
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
2-(5-bromo-2-methoxyphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4224667
(3Z)-1-benzyl-3-[(4-nitrophenyl)methylidene]indol-2-one
CID 122182267
5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one
CID 155338349
methyl 5-[[5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3398702
CID 175409039
CID 175409039

Frequently Asked Questions

What is the IUPAC name of 5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde (CID 141129216) is 5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde is O=Cc1ccc(CN2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3cc(Br)ccc32)o1.
What is the InChIKey of 5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
The InChIKey is SLKUQIYVDHPJIP-DJKKODMXSA-N. The full InChI is InChI=1S/C21H13BrN2O5/c22-14-4-7-20-18(10-14)19(9-13-2-1-3-15(8-13)24(27)28)21(26)23(20)11-16-5-6-17(12-25)29-16/h1-10,12H,11H2/b19-9+.
What are the key properties of 5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde has a molecular weight of 453.25 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3E)-5-bromo-3-[(3-nitrophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde is sourced from PubChem (CID 141129216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).