2-(7-methoxy-2-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 114735
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: [nH]1c(c(c2c1c(OC)ccc2)CC(=O)O)C
• Canonical SMILES: COc1cccc2c1[nH]c(c2CC(=O)O)C
• InChI: InChI=1S/C12H13NO3/c1-7-9(6-11(14)15)8-4-3-5-10(16-2)12(8)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
• InChIKey: ONWODWWUWQFYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (7-methoxy-2-methyl-1H-indol-3-yl)acetic acid
• Synonyms: (7-Methoxy-2-methyl-1H-indol-3-yl)-acetic acid

Database IDs

• CAS Number: 50995-52-3
• MDL Number: MFCD09863997
• PubChem SID: 162099654
• PubChem CID: 42281470

CALCULATED PROPERTIES

• Acid pKa: 4.4576244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67297626
• LogD (pH = 7.4): -1.09128
• Log P: 1.7516462
• Molar Refractivity: 60.065 cm^3
• Polarizability: 24.001366 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.249

Product Information

• Purity: 95+%