5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde

C13H10N2O3 — CID 82387089

IUPAC5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1cnoc1Cc1c[nH]c2cccc(O)c12
InChIInChI=1S/C13H10N2O3/c16-7-9-6-15-18-12(9)4-8-5-14-10-2-1-3-11(17)13(8)10/h1-3,5-7,14,17H,4H2
InChIKeyZWYJORMLCBEQCC-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.26
Rot. Bonds3

About 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde

5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde (PubChem CID 82387089) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde
PubChem CID82387089
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1cnoc1Cc1c[nH]c2cccc(O)c12
InChIInChI=1S/C13H10N2O3/c16-7-9-6-15-18-12(9)4-8-5-14-10-2-1-3-11(17)13(8)10/h1-3,5-7,14,17H,4H2
InChIKeyZWYJORMLCBEQCC-UHFFFAOYSA-N
XLogP2.26
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde (CID 82387089) is 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde is O=Cc1cnoc1Cc1c[nH]c2cccc(O)c12.
What is the InChIKey of 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde?
The InChIKey is ZWYJORMLCBEQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-7-9-6-15-18-12(9)4-8-5-14-10-2-1-3-11(17)13(8)10/h1-3,5-7,14,17H,4H2.
What are the key properties of 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde?
5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde has a molecular weight of 242.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-1H-indol-3-yl)methyl]-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 82387089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).