2-[3-(2,2-dimethylpropanoyl)-1H-indol-1-yl]acetic acid

• ChemBase ID: 15201
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c12c(cn(c1cccc2)CC(=O)O)C(=O)C(C)(C)C
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)C(=O)C(C)(C)C
• InChI: InChI=1S/C15H17NO3/c1-15(2,3)14(19)11-8-16(9-13(17)18)12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3,(H,17,18)
• InChIKey: KWHJLJIDMPOHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,2-dimethylpropanoyl)-1H-indol-1-yl]acetic acid
• IUPAC Traditional name: [3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid
• Synonyms: [3-(2,2-Dimethyl-propionyl)-indol-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD06010888
• PubChem SID: 160978508
• PubChem CID: 1095459

CALCULATED PROPERTIES

• Acid pKa: 4.3038244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9098864
• LogD (pH = 7.4): 0.17064516
• Log P: 3.130851
• Molar Refractivity: 72.231 cm^3
• Polarizability: 28.988039 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false