1-benzyl-5-chloro-1H-indole-3-carbaldehyde

• ChemBase ID: 36028
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: c1(ccc2n(cc(c2c1)C=O)Cc1ccccc1)Cl
• Canonical SMILES: O=Cc1cn(c2c1cc(Cl)cc2)Cc1ccccc1
• InChI: InChI=1S/C16H12ClNO/c17-14-6-7-16-15(8-14)13(11-19)10-18(16)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2
• InChIKey: WREQGSQUZRGXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-chloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-benzyl-5-chloroindole-3-carbaldehyde
• Synonyms: 1-Benzyl-5-chloro-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD12027459
• PubChem SID: 160999335
• PubChem CID: 10612065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.336704
• LogD (pH = 7.4): 4.336704
• Log P: 4.336704
• Molar Refractivity: 78.0426 cm^3
• Polarizability: 30.672834 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