2-chloro-1-(4-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 263150
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(c[nH]c2c1c(ccc2)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1c(C)ccc2
• InChI: InChI=1S/C11H10ClNO/c1-7-3-2-4-9-11(7)8(6-13-9)10(14)5-12/h2-4,6,13H,5H2,1H3
• InChIKey: JDVHIVMJZFUSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-methyl-1H-indol-3-yl)ethanone
• Synonyms: 2-chloro-1-(4-methyl-1H-indol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD10035455
• PubChem SID: 164319060
• PubChem CID: 15729282

CALCULATED PROPERTIES

• Acid pKa: 13.592263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6804206
• LogD (pH = 7.4): 2.6804202
• Log P: 2.6804206
• Molar Refractivity: 57.3417 cm^3
• Polarizability: 22.852715 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%