1-(5-acetyl-1H-indol-3-yl)-2-chloroethan-1-one

• ChemBase ID: 36079
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: c1cc2c(cc1C(=O)C)c(c[nH]2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1cc(cc2)C(=O)C
• InChI: InChI=1S/C12H10ClNO2/c1-7(15)8-2-3-11-9(4-8)10(6-14-11)12(16)5-13/h2-4,6,14H,5H2,1H3
• InChIKey: HTQZLXMHYOTBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-1H-indol-3-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-1H-indol-3-yl)-2-chloroethanone
• Synonyms: 1-(5-Acetyl-1H-indol-3-yl)-2-chloroethanone

Database IDs

• MDL Number: MFCD12027486
• PubChem SID: 160999386
• PubChem CID: 13004674

CALCULATED PROPERTIES

• Acid pKa: 12.678001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7246467
• LogD (pH = 7.4): 1.7246444
• Log P: 1.7246467
• Molar Refractivity: 62.7033 cm^3
• Polarizability: 24.825035 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false