2-{2-[2-(5-bromo-1H-indol-1-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 221387
• Molecular Formular: C14H14BrN3O4
• Molecular Mass: 368.18266
• Monoisotopic Mass: 367.01676794
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)Br)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H14BrN3O4/c15-10-1-2-11-9(5-10)3-4-18(11)8-13(20)16-6-12(19)17-7-14(21)22/h1-5H,6-8H2,(H,16,20)(H,17,19)(H,21,22)
• InChIKey: ORTDOUPBAVCQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(5-bromo-1H-indol-1-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(5-bromoindol-1-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164277297
• PubChem CID: 29147228

CALCULATED PROPERTIES

• Acid pKa: 3.6851683
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4812816
• LogD (pH = 7.4): -2.9795473
• Log P: 0.33185333
• Molar Refractivity: 81.3556 cm^3
• Polarizability: 32.405903 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds