2-methyl-1H-indol-3-yl acetate

• ChemBase ID: 274262
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c([nH]c2c1cccc2)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO2/c1-7-11(14-8(2)13)9-5-3-4-6-10(9)12-7/h3-6,12H,1-2H3
• InChIKey: QBVPAQSESBLZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-indol-3-yl acetate
• IUPAC Traditional name: 2-methyl-1H-indol-3-yl acetate
• Synonyms: 2-methyl-1H-indol-3-yl acetate

Database IDs

• MDL Number: MFCD18838770
• PubChem SID: 164330172
• PubChem CID: 54593102

CALCULATED PROPERTIES

• Acid pKa: 15.130238
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8788301
• LogD (pH = 7.4): 1.8788301
• Log P: 1.8788301
• Molar Refractivity: 53.4266 cm^3
• Polarizability: 21.734364 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.116

Product Information

• Purity: 95%