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

• ChemBase ID: 116483
• Molecular Formular: C15H12BrN
• Molecular Mass: 286.16648
• Monoisotopic Mass: 285.01531139
• SMILES: n1(ccc2c1cccc2)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C15H12BrN/c16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17/h1-10H,11H2
• InChIKey: MELPKLYITUXQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04330913
• PubChem SID: 162101720
• PubChem CID: 5139586

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7889094
• LogD (pH = 7.4): 4.7889094
• Log P: 4.7889094
• Molar Refractivity: 74.2766 cm^3
• Polarizability: 29.52604 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.251

Product Information

• Purity: 95+%