2-(6-bromo-1H-indol-3-yl)-2-(methylamino)acetic acid

• ChemBase ID: 812923
• Molecular Formular: C11H11BrN2O2
• Molecular Mass: 283.12124
• Monoisotopic Mass: 282.0003896
• SMILES: C(C(=O)O)(NC)c1c[nH]c2c1ccc(c2)Br
• Canonical SMILES: CNC(c1c[nH]c2c1ccc(c2)Br)C(=O)O
• InChI: InChI=1S/C11H11BrN2O2/c1-13-10(11(15)16)8-5-14-9-4-6(12)2-3-7(8)9/h2-5,10,13-14H,1H3,(H,15,16)
• InChIKey: OEMNNAMYHFFZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-1H-indol-3-yl)-2-(methylamino)acetic acid
• IUPAC Traditional name: (6-bromo-1H-indol-3-yl)(methylamino)acetic acid
• Synonyms: (6-BROMO-1H-INDOL-3-YL)-METHYLAMINO-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 0.97316045
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.382428
• LogD (pH = 7.4): -0.38361812
• Log P: -0.3824407
• Molar Refractivity: 63.8452 cm^3
• Polarizability: 25.840887 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%