(2S)-2-[2-(5-bromo-1H-indol-1-yl)acetamido]propanoic acid

• ChemBase ID: 225245
• Molecular Formular: C13H13BrN2O3
• Molecular Mass: 325.15792
• Monoisotopic Mass: 324.01095429
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)Br)N[C@H](C(=O)O)C
• InChI: InChI=1S/C13H13BrN2O3/c1-8(13(18)19)15-12(17)7-16-5-4-9-6-10(14)2-3-11(9)16/h2-6,8H,7H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1
• InChIKey: LJKFNOVYYACCFK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281155
• PubChem CID: 56723782

CALCULATED PROPERTIES

• Acid pKa: 3.9262962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42554128
• LogD (pH = 7.4): -1.1939055
• Log P: 2.0059009
• Molar Refractivity: 73.046 cm^3
• Polarizability: 29.26739 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds