4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde

C14H16N3O3+ — CID 5164307

IUPAC4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH+](CN2C(=O)C(=O)c3ccccc32)CC1
InChIInChI=1S/C14H15N3O3/c18-10-16-7-5-15(6-8-16)9-17-12-4-2-1-3-11(12)13(19)14(17)20/h1-4,10H,5-9H2/p+1
InChIKeyHBEXFLRPVAXCFP-UHFFFAOYSA-O
MW274.30 g/mol
LogP-1.47
Rot. Bonds3

About 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde

4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde (PubChem CID 5164307) has the molecular formula C14H16N3O3+ and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde
PubChem CID5164307
Molecular FormulaC14H16N3O3+
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH+](CN2C(=O)C(=O)c3ccccc32)CC1
InChIInChI=1S/C14H15N3O3/c18-10-16-7-5-15(6-8-16)9-17-12-4-2-1-3-11(12)13(19)14(17)20/h1-4,10H,5-9H2/p+1
InChIKeyHBEXFLRPVAXCFP-UHFFFAOYSA-O
XLogP-1.47
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde?
The IUPAC name of 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde (CID 5164307) is 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde.
What is the SMILES notation for 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde?
The canonical SMILES for 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde is O=CN1CC[NH+](CN2C(=O)C(=O)c3ccccc32)CC1.
What is the InChIKey of 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde?
The InChIKey is HBEXFLRPVAXCFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3O3/c18-10-16-7-5-15(6-8-16)9-17-12-4-2-1-3-11(12)13(19)14(17)20/h1-4,10H,5-9H2/p+1.
What are the key properties of 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde?
4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde has a molecular weight of 274.30 g/mol, XLogP of -1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde is sourced from PubChem (CID 5164307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).