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

• ChemBase ID: 293938
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: CC(=O)c1c[nH]c2c1cc(Cl)cc2
• Canonical SMILES: Clc1ccc2c(c1)c(c[nH]2)C(=O)C
• InChI: InChI=1S/C10H8ClNO/c1-6(13)9-5-12-10-3-2-7(11)4-8(9)10/h2-5,12H,1H3
• InChIKey: LEUBXJIHEAWOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51843-24-4
• PubChem SID: 180679469
• PubChem CID: 2762971

CALCULATED PROPERTIES

• Acid pKa: 13.288298
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2337
• LogD (pH = 7.4): 2.2336996
• Log P: 2.2337
• Molar Refractivity: 52.3521 cm^3
• Polarizability: 21.135502 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%