4-(1H-indol-3-yl)(3,3,4,4-2H4)butanoic acid

• ChemBase ID: 171597
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
• InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)(3,3,4,4-^2H₄)butanoic acid
• IUPAC Traditional name: 4-(1H-indol-3-yl)(3,3,4,4-^2H₄)butanoic acid
• Synonyms: 1H-Indole-3-butanoic Acid-d4; 3-Indolyl-γ-butyric Acid-d4; 3-Indolylbutyric Αcid-d4; 4-(1H-Indol-3-yl)butanoic Αcid-d4; 4-(1H-Indol-3-yl)butyric Αcid-d4; 4-(3-Indolyl)butanoic Αcid-d4; 4-(Indol-3-yl)butyric Αcid-d4; Clonex-d4; Oxyberon-d4; Rootex-d4; Seradix-d4; NSC 3130-d4; Indole-3-butyric Acid-d4

Database IDs

• PubChem SID: 164227507
• PubChem CID: 46781955

CALCULATED PROPERTIES

• Acid pKa: 4.861798
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8713305
• LogD (pH = 7.4): 0.10162935
• Log P: 2.5988934
• Molar Refractivity: 57.6541 cm^3
• Polarizability: 23.414675 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I577802

Labelled Indolebutyric Acid. Used to stimulate root formation of plant clippings. Suitable for plant cell culture tested.

REFERENCES

• Handa, A., et al.: Plant Physiol., 69, 514 (1982)
• Polanco, C., et al.: Plant Sci., 162, 817 (1982)
• Rzepka-Plevnes, D., et al.: J. Food Agric. Environ., 5, 194 (1982)