2-[(1,2-dimethyl-1H-indol-5-yl)oxy]acetic acid

• ChemBase ID: 15185
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c12c(n(c(c2)C)C)ccc(c1)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)cc(n2C)C
• InChI: InChI=1S/C12H13NO3/c1-8-5-9-6-10(16-7-12(14)15)3-4-11(9)13(8)2/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: REAUDJIOJPUNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2-dimethyl-1H-indol-5-yl)oxy]acetic acid
• IUPAC Traditional name: [(1,2-dimethylindol-5-yl)oxy]acetic acid
• Synonyms: (1,2-Dimethyl-1H-indol-5-yloxy)-acetic acid

Database IDs

• MDL Number: MFCD06011073
• PubChem SID: 160978492
• PubChem CID: 652583

CALCULATED PROPERTIES

• Acid pKa: 4.053613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3574759
• LogD (pH = 7.4): -1.3119587
• Log P: 1.8155572
• Molar Refractivity: 59.7387 cm^3
• Polarizability: 23.916687 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false