2-{2-[2-(4-bromo-1H-indol-1-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 223322
• Molecular Formular: C14H14BrN3O4
• Molecular Mass: 368.18266
• Monoisotopic Mass: 367.01676794
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1cccc2Br)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H14BrN3O4/c15-10-2-1-3-11-9(10)4-5-18(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: GNBSAWJFHVAVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-bromo-1H-indol-1-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(4-bromoindol-1-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164279232
• PubChem CID: 49652134

CALCULATED PROPERTIES

• Acid pKa: 3.682979
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4833964
• LogD (pH = 7.4): -2.980409
• Log P: 0.33185333
• Molar Refractivity: 81.3556 cm^3
• Polarizability: 32.40957 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