3-bromo-2-methyl-1-(1,2,5-trimethyl-1H-indol-3-yl)propan-1-one

• ChemBase ID: 36080
• Molecular Formular: C15H18BrNO
• Molecular Mass: 308.21352
• Monoisotopic Mass: 307.0571762
• SMILES: c1cc2c(cc1C)c(c(n2C)C)C(=O)C(CBr)C
• Canonical SMILES: BrCC(C(=O)c1c(C)n(c2c1cc(C)cc2)C)C
• InChI: InChI=1S/C15H18BrNO/c1-9-5-6-13-12(7-9)14(11(3)17(13)4)15(18)10(2)8-16/h5-7,10H,8H2,1-4H3
• InChIKey: WWWXRPAUPDMJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-1-(1,2,5-trimethyl-1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: 3-bromo-2-methyl-1-(1,2,5-trimethylindol-3-yl)propan-1-one
• Synonyms: 3-Bromo-2-methyl-1-(1,2,5-trimethyl-1H-indol-3-yl) propan-1-one

Database IDs

• MDL Number: MFCD12027487
• PubChem SID: 160999387
• PubChem CID: 25219873

CALCULATED PROPERTIES

• Acid pKa: 16.046711
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0691524
• LogD (pH = 7.4): 4.0691524
• Log P: 4.0691524
• Molar Refractivity: 79.6455 cm^3
• Polarizability: 30.8112 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