2-chloro-1-(5-chloro-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 36072
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: c1cc2c(cc1Cl)c(c[nH]2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C10H7Cl2NO/c11-4-10(14)8-5-13-9-2-1-6(12)3-7(8)9/h1-3,5,13H,4H2
• InChIKey: QZKPNTKNGLCGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-chloro-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-chloro-1H-indol-3-yl)ethanone
• Synonyms: 2-Chloro-1-(5-chloro-1H-indol-3-yl)ethanone

Database IDs

• MDL Number: MFCD03848174
• PubChem SID: 160999379
• PubChem CID: 937596

CALCULATED PROPERTIES

• Acid pKa: 13.064598
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7710438
• LogD (pH = 7.4): 2.7710428
• Log P: 2.7710438
• Molar Refractivity: 57.1053 cm^3
• Polarizability: 22.960892 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false