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

C22H16BrNO4 — CID 141129202

IUPAC5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
SMILESCOc1ccc(/C=C2\C(=O)N(Cc3ccc(C=O)o3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C22H16BrNO4/c1-27-16-5-2-14(3-6-16)10-20-19-11-15(23)4-9-21(19)24(22(20)26)12-17-7-8-18(13-25)28-17/h2-11,13H,12H2,1H3/b20-10-
InChIKeyAFJLZERNGCSVJG-JMIUGGIZSA-N
MW438.28 g/mol
LogP4.95
Rot. Bonds5

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

5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde (PubChem CID 141129202) has the molecular formula C22H16BrNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is 5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
PubChem CID141129202
Molecular FormulaC22H16BrNO4
Molecular Weight438.28 g/mol
Exact Mass437.03
IUPAC Name5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
SMILESCOc1ccc(/C=C2\C(=O)N(Cc3ccc(C=O)o3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C22H16BrNO4/c1-27-16-5-2-14(3-6-16)10-20-19-11-15(23)4-9-21(19)24(22(20)26)12-17-7-8-18(13-25)28-17/h2-11,13H,12H2,1H3/b20-10-
InChIKeyAFJLZERNGCSVJG-JMIUGGIZSA-N
XLogP4.95
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[(3E)-5-bromo-3-[(4-bromophenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde
CID 141249110
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate
CID 2458695
1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372263
7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 71183642
2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 3916497
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one
CID 2128330
5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57117105
1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one
CID 17370527
5-[(5-bromo-2-methylphenoxy)methyl]furan-2-carbaldehyde
CID 107285070
5-bromo-3-[(3-chlorophenyl)methylidene]-1-(morpholin-4-ylmethyl)indol-2-one
CID 171132427

Frequently Asked Questions

What is the IUPAC name of 5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde (CID 141129202) is 5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde is COc1ccc(/C=C2\C(=O)N(Cc3ccc(C=O)o3)c3ccc(Br)cc32)cc1.
What is the InChIKey of 5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
The InChIKey is AFJLZERNGCSVJG-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H16BrNO4/c1-27-16-5-2-14(3-6-16)10-20-19-11-15(23)4-9-21(19)24(22(20)26)12-17-7-8-18(13-25)28-17/h2-11,13H,12H2,1H3/b20-10-.
What are the key properties of 5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde?
5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde has a molecular weight of 438.28 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3Z)-5-bromo-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl]furan-2-carbaldehyde is sourced from PubChem (CID 141129202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).