5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde

C16H11NO4 — CID 87225726

IUPAC5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde
SMILESCC(=O)N1C(=O)/C(=C/c2ccc(C=O)o2)c2ccccc21
InChIInChI=1S/C16H11NO4/c1-10(19)17-15-5-3-2-4-13(15)14(16(17)20)8-11-6-7-12(9-18)21-11/h2-9H,1H3/b14-8+
InChIKeyNPCUPXCEHSPYFP-RIYZIHGNSA-N
MW281.27 g/mol
LogP2.53
Rot. Bonds2

About 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde

5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde (PubChem CID 87225726) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde
PubChem CID87225726
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde
SMILESCC(=O)N1C(=O)/C(=C/c2ccc(C=O)o2)c2ccccc21
InChIInChI=1S/C16H11NO4/c1-10(19)17-15-5-3-2-4-13(15)14(16(17)20)8-11-6-7-12(9-18)21-11/h2-9H,1H3/b14-8+
InChIKeyNPCUPXCEHSPYFP-RIYZIHGNSA-N
XLogP2.53
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde (CID 87225726) is 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde is CC(=O)N1C(=O)/C(=C/c2ccc(C=O)o2)c2ccccc21.
What is the InChIKey of 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde?
The InChIKey is NPCUPXCEHSPYFP-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10(19)17-15-5-3-2-4-13(15)14(16(17)20)8-11-6-7-12(9-18)21-11/h2-9H,1H3/b14-8+.
What are the key properties of 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde?
5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde has a molecular weight of 281.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde is sourced from PubChem (CID 87225726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).