1-acetyl-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 251893
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(c2c(cc(C(=O)O)cc2)CC1)C(=O)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C11H11NO3/c1-7(13)12-5-4-8-6-9(11(14)15)2-3-10(8)12/h2-3,6H,4-5H2,1H3,(H,14,15)
• InChIKey: KRXHHESVJTVORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-acetyl-2,3-dihydroindole-5-carboxylic acid
• Synonyms: 1-acetylindoline-5-carboxylic acid

Database IDs

• CAS Number: 153247-93-9
• MDL Number: MFCD03011730
• PubChem SID: 164307803
• PubChem CID: 5295547

CALCULATED PROPERTIES

• Acid pKa: 4.117703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62436515
• LogD (pH = 7.4): -2.3152335
• Log P: 0.77249366
• Molar Refractivity: 54.6027 cm^3
• Polarizability: 20.516285 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.265

Product Information

• Purity: 95%