1-(4-bromobenzoyl)-2,3-dihydro-1H-indole

• ChemBase ID: 270737
• Molecular Formular: C15H12BrNO
• Molecular Mass: 302.16588
• Monoisotopic Mass: 301.01022601
• SMILES: N1(C(=O)c2ccc(cc2)Br)c2c(CC1)cccc2
• Canonical SMILES: Brc1ccc(cc1)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C15H12BrNO/c16-13-7-5-12(6-8-13)15(18)17-10-9-11-3-1-2-4-14(11)17/h1-8H,9-10H2
• InChIKey: BDWKIWDJGLWQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzoyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(4-bromobenzoyl)-2,3-dihydroindole
• Synonyms: 1-[(4-bromophenyl)carbonyl]-2,3-dihydro-1H-indole

Database IDs

• MDL Number: MFCD00495738
• PubChem SID: 164326647
• PubChem CID: 819678

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7378378
• LogD (pH = 7.4): 3.7378378
• Log P: 3.7378378
• Molar Refractivity: 75.6398 cm^3
• Polarizability: 28.59555 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.57

Product Information

• Purity: 95%