methyl 3-(1H-indol-3-yl)propanoate

• ChemBase ID: 239961
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO2/c1-15-12(14)7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,13H,6-7H2,1H3
• InChIKey: BAYIDMGOQRXHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(1H-indol-3-yl)propanoate
• Synonyms: methyl 3-(1H-indol-3-yl)propanoate

Database IDs

• MDL Number: MFCD00022778
• PubChem SID: 164295871
• PubChem CID: 21711

CALCULATED PROPERTIES

• Acid pKa: 16.164778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3002188
• LogD (pH = 7.4): 2.3002188
• Log P: 2.3002188
• Molar Refractivity: 57.8222 cm^3
• Polarizability: 23.674713 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%