2-bromo-1-(5-methoxy-1H-indol-3-yl)propan-1-one

• ChemBase ID: 59331
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)C(Br)C
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)C(Br)C
• InChI: InChI=1S/C12H12BrNO2/c1-7(13)12(15)10-6-14-11-4-3-8(16-2)5-9(10)11/h3-7,14H,1-2H3
• InChIKey: OZNLOKJCYMXMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848048
• PubChem SID: 162064094
• PubChem CID: 3829809

CALCULATED PROPERTIES

• Acid pKa: 13.448981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7635875
• LogD (pH = 7.4): 2.763587
• Log P: 2.7635875
• Molar Refractivity: 66.2411 cm^3
• Polarizability: 26.264193 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false