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

• ChemBase ID: 274261
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c2c([nH]c1)cccc2C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c[nH]c2c1c(C)ccc2
• InChI: InChI=1S/C11H11NO2/c1-7-4-3-5-9-11(7)10(6-12-9)14-8(2)13/h3-6,12H,1-2H3
• InChIKey: GYJATYAUIRYXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-indol-3-yl acetate
• IUPAC Traditional name: 4-methyl-1H-indol-3-yl acetate
• Synonyms: 4-methyl-1H-indol-3-yl acetate

Database IDs

• MDL Number: MFCD18838769
• PubChem SID: 164330171
• PubChem CID: 54593101

CALCULATED PROPERTIES

• Acid pKa: 15.321909
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1926901
• LogD (pH = 7.4): 2.1926901
• Log P: 2.1926901
• Molar Refractivity: 53.3181 cm^3
• Polarizability: 21.735493 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%