1-(6-chloro-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 262253
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(c[nH]c2c1ccc(c2)Cl)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)[nH]cc2C(=O)C
• InChI: InChI=1S/C10H8ClNO/c1-6(13)9-5-12-10-4-7(11)2-3-8(9)10/h2-5,12H,1H3
• InChIKey: KQLYMFKKPNNGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-1H-indol-3-yl)ethanone
• Synonyms: 1-(6-chloro-1H-indol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11212227
• PubChem SID: 164318163
• PubChem CID: 22627172

CALCULATED PROPERTIES

• Acid pKa: 13.036111
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2337
• LogD (pH = 7.4): 2.233699
• Log P: 2.2337
• Molar Refractivity: 52.3521 cm^3
• Polarizability: 21.137283 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%