1-(pyridin-3-ylmethyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 34076
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: c1cccc2c1n(cc2C=O)Cc1cccnc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C15H12N2O/c18-11-13-10-17(9-12-4-3-7-16-8-12)15-6-2-1-5-14(13)15/h1-8,10-11H,9H2
• InChIKey: IZVHSPWRENAINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)indole-3-carbaldehyde
• Synonyms: 1-(Pyridin-3-ylmethyl)-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 928708-60-5
• MDL Number: MFCD09755529
• PubChem SID: 160997383
• PubChem CID: 15281970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3448133
• LogD (pH = 7.4): 2.5122213
• Log P: 2.514987
• Molar Refractivity: 71.0809 cm^3
• Polarizability: 27.934334 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false