1-[(4-bromophenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 26179
• Molecular Formular: C16H12BrNO
• Molecular Mass: 314.17658
• Monoisotopic Mass: 313.01022601
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1ccc(Br)cc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1ccc(cc1)Br
• InChI: InChI=1S/C16H12BrNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
• InChIKey: BQCRUIDKXQZWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde
• Synonyms: 1-(4-Bromobenzyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01571758
• PubChem SID: 160989486
• PubChem CID: 699438

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.501412
• Log P: 4.501412
• Molar Refractivity: 80.8606 cm^3
• Polarizability: 31.439875 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.501412

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false