3-(2-bromobenzoyl)-2-methylindolizine-1-carbaldehyde

• ChemBase ID: 228952
• Molecular Formular: C17H12BrNO2
• Molecular Mass: 342.18668
• Monoisotopic Mass: 341.00514063
• SMILES: c1(n2c(c(c1C)C=O)cccc2)C(=O)c1c(Br)cccc1
• Canonical SMILES: O=Cc1c(C)c(n2c1cccc2)C(=O)c1ccccc1Br
• InChI: InChI=1S/C17H12BrNO2/c1-11-13(10-20)15-8-4-5-9-19(15)16(11)17(21)12-6-2-3-7-14(12)18/h2-10H,1H3
• InChIKey: LGYCAUZWCIECKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromobenzoyl)-2-methylindolizine-1-carbaldehyde
• IUPAC Traditional name: 3-(2-bromobenzoyl)-2-methylindolizine-1-carbaldehyde
• Synonyms: 3-(2-Bromo-benzoyl)-2-methyl-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD06660574
• PubChem SID: 164284862
• PubChem CID: 3684975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9837904
• LogD (pH = 7.4): 3.9837904
• Log P: 3.9837904
• Molar Refractivity: 87.8417 cm^3
• Polarizability: 32.868626 Å^3
• Polar Surface Area: 38.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%