2-(2,4,7-trimethyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 36001
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1cc(c2[nH]c(c(c2c1C)CC(=O)O)C)C
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C13H15NO2/c1-7-4-5-8(2)13-12(7)10(6-11(15)16)9(3)14-13/h4-5,14H,6H2,1-3H3,(H,15,16)
• InChIKey: FOYXJMABOXFXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,7-trimethyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (2,4,7-trimethyl-1H-indol-3-yl)acetic acid
• Synonyms: (2,4,7-Trimethyl-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 5435-43-8
• MDL Number: MFCD02664368
• PubChem SID: 160999308
• PubChem CID: 228480

CALCULATED PROPERTIES

• Acid pKa: 4.8933992
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2340722
• LogD (pH = 7.4): 0.4675718
• Log P: 2.93616
• Molar Refractivity: 63.6842 cm^3
• Polarizability: 25.017105 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false