1-acetyl-2,3-dihydro-1H-indole-2-carboxylic acid

• ChemBase ID: 117179
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(Cc2c1cccc2)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)N1C(Cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15/h2-5,10H,6H2,1H3,(H,14,15)
• InChIKey: OGMIMMRKTFZDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2,3-dihydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-acetyl-2,3-dihydroindole-2-carboxylic acid
• Synonyms: 1-acetylindoline-2-carboxylic acid

Database IDs

• CAS Number: 82923-75-9
• MDL Number: MFCD02258918
• PubChem SID: 162102012
• PubChem CID: 10058771

CALCULATED PROPERTIES

• Acid pKa: 3.8626652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8368492
• LogD (pH = 7.4): -2.427629
• Log P: 0.80485034
• Molar Refractivity: 53.1764 cm^3
• Polarizability: 20.544386 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.926

Product Information

• Purity: 95+%