methyl 3-acetyl-1H-indole-5-carboxylate

• ChemBase ID: 118481
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c2cc(C(=O)OC)ccc2[nH]c1)C(=O)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(c[nH]2)C(=O)C
• InChI: InChI=1S/C12H11NO3/c1-7(14)10-6-13-11-4-3-8(5-9(10)11)12(15)16-2/h3-6,13H,1-2H3
• InChIKey: LXTFSAFFYUCWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetyl-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 3-acetyl-1H-indole-5-carboxylate
• Synonyms: methyl 3-acetyl-1H-indole-5-carboxylate

Database IDs

• MDL Number: MFCD09032013
• PubChem SID: 162098066
• PubChem CID: 11629897

CALCULATED PROPERTIES

• Acid pKa: 12.747851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6331322
• LogD (pH = 7.4): 1.6331304
• Log P: 1.6331323
• Molar Refractivity: 59.5726 cm^3
• Polarizability: 23.692379 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.103

Product Information

• Purity: 95+%