methyl 2-(1H-indol-1-yl)acetate

• ChemBase ID: 270544
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1(ccc2c1cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C11H11NO2/c1-14-11(13)8-12-7-6-9-4-2-3-5-10(9)12/h2-7H,8H2,1H3
• InChIKey: FSWMODFYWAQRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09834891
• PubChem SID: 164326454
• PubChem CID: 966836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9195613
• LogD (pH = 7.4): 1.9195613
• Log P: 1.9195613
• Molar Refractivity: 52.8949 cm^3
• Polarizability: 21.829454 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%