1-[(4-methylphenyl)methyl]-1H-indole-6-carbaldehyde

• ChemBase ID: 34057
• Molecular Formular: C17H15NO
• Molecular Mass: 249.3071
• Monoisotopic Mass: 249.11536411
• SMILES: c1c(cc2c(c1)ccn2Cc1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)n(cc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H15NO/c1-13-2-4-14(5-3-13)11-18-9-8-16-7-6-15(12-19)10-17(16)18/h2-10,12H,11H2,1H3
• InChIKey: KAMDPYAYPGSDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-1H-indole-6-carbaldehyde
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]indole-6-carbaldehyde
• Synonyms: 1-(4-Methylbenzyl)-1H-indole-6-carbaldehyde

Database IDs

• CAS Number: 192997-34-5
• MDL Number: MFCD09455252
• PubChem SID: 160997364
• PubChem CID: 17221167

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.246081
• LogD (pH = 7.4): 4.246081
• Log P: 4.246081
• Molar Refractivity: 78.279 cm^3
• Polarizability: 30.641012 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