5-methoxy-1-(pyrimidin-2-yl)-1H-indole-3-carbaldehyde

• ChemBase ID: 42006
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(cc(c2c1ccc(c2)OC)C=O)c1ncccn1
• Canonical SMILES: O=Cc1cn(c2c1cc(OC)cc2)c1ncccn1
• InChI: InChI=1S/C14H11N3O2/c1-19-11-3-4-13-12(7-11)10(9-18)8-17(13)14-15-5-2-6-16-14/h2-9H,1H3
• InChIKey: DYXNNMOTBJZTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-(pyrimidin-2-yl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-(pyrimidin-2-yl)indole-3-carbaldehyde
• Synonyms: 5-Methoxy-1-(2-pyrimidinyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD08056657
• PubChem SID: 162046769
• PubChem CID: 18526029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6262745
• LogD (pH = 7.4): 1.6262996
• Log P: 1.6263
• Molar Refractivity: 81.7956 cm^3
• Polarizability: 27.76972 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%