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

• ChemBase ID: 36032
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1c(cc2[nH]cc(c2c1)C(=O)C)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2C(=O)C
• InChI: InChI=1S/C11H11NO2/c1-7(13)10-6-12-11-5-8(14-2)3-4-9(10)11/h3-6,12H,1-2H3
• InChIKey: GAIXPKAQNPGEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methoxy-1H-indol-3-yl)ethanone
• Synonyms: 3-Acetyl-6-methoxyindole; 1-(6-Methoxy-1H-indol-3-yl)ethanone

Database IDs

• CAS Number: 99532-52-2
• MDL Number: MFCD08062615
• PubChem SID: 160999339
• PubChem CID: 13574128

CALCULATED PROPERTIES

• Acid pKa: 13.3251295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.471984
• LogD (pH = 7.4): 1.4719836
• Log P: 1.471984
• Molar Refractivity: 54.0105 cm^3
• Polarizability: 21.80055 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%