1-benzyl-1H-indole-6-carbaldehyde

• ChemBase ID: 34052
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: c1c(cc2c(c1)ccn2Cc1ccccc1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)n(cc2)Cc1ccccc1
• InChI: InChI=1S/C16H13NO/c18-12-14-6-7-15-8-9-17(16(15)10-14)11-13-4-2-1-3-5-13/h1-10,12H,11H2
• InChIKey: BNUVGGFDUDFBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indole-6-carbaldehyde
• IUPAC Traditional name: 1-benzylindole-6-carbaldehyde
• Synonyms: 1-Benzyl-1H-indole-6-carbaldehyde

Database IDs

• CAS Number: 192997-34-5
• MDL Number: MFCD09455251
• PubChem SID: 160997359
• PubChem CID: 17221166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7326593
• LogD (pH = 7.4): 3.7326593
• Log P: 3.7326593
• Molar Refractivity: 73.2378 cm^3
• Polarizability: 28.87639 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false