4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid

• ChemBase ID: 11055
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(c2c(CC1)cccc2)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16)
• InChIKey: SWNRXQYQTQVWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(2,3-Dihydroindol-1-yl)-4-oxo-butyric acid

Database IDs

• CAS Number: 105105-00-8
• MDL Number: MFCD00458379
• PubChem SID: 160974362
• PubChem CID: 730429

CALCULATED PROPERTIES

• Acid pKa: 4.244608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33678877
• LogD (pH = 7.4): -2.0628407
• Log P: 0.9397735
• Molar Refractivity: 58.2398 cm^3
• Polarizability: 22.377453 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false