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

• ChemBase ID: 120634
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: c1(c([nH]c2c1cc(cc2)OC)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(C)[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C12H12ClNO2/c1-7-12(11(15)6-13)9-5-8(16-2)3-4-10(9)14-7/h3-5,14H,6H2,1-2H3
• InChIKey: CDGIOGDQFFMQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848172
• PubChem SID: 162214987
• PubChem CID: 934191

CALCULATED PROPERTIES

• Acid pKa: 13.675765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2088892
• LogD (pH = 7.4): 2.208889
• Log P: 2.2088892
• Molar Refractivity: 63.9134 cm^3
• Polarizability: 25.366058 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.613

Product Information

• Purity: 95%