1-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 276959
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)C(C)(C)C)c2c(cc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)13(18)15-7-6-9-8-10(12(16)17)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3,(H,16,17)
• InChIKey: ZZDFRCKSVHUFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-(2,2-dimethylpropanoyl)-2,3-dihydroindole-5-carboxylic acid
• Synonyms: 1-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11539106
• PubChem SID: 164332869
• PubChem CID: 43217668

CALCULATED PROPERTIES

• Acid pKa: 4.116163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.173703
• LogD (pH = 7.4): -0.51667935
• Log P: 2.57203
• Molar Refractivity: 68.3051 cm^3
• Polarizability: 26.018198 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%