(2S)-2-[2-(4-bromo-1H-indol-1-yl)acetamido]propanoic acid

• ChemBase ID: 223943
• Molecular Formular: C13H13BrN2O3
• Molecular Mass: 325.15792
• Monoisotopic Mass: 324.01095429
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cn1ccc2c1cccc2Br)N[C@H](C(=O)O)C
• InChI: InChI=1S/C13H13BrN2O3/c1-8(13(18)19)15-12(17)7-16-6-5-9-10(14)3-2-4-11(9)16/h2-6,8H,7H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1
• InChIKey: NLFWDGAZGSQWCZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279853
• PubChem CID: 49652607

CALCULATED PROPERTIES

• Acid pKa: 3.2528682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22158451
• LogD (pH = 7.4): -1.4297645
• Log P: 2.0059009
• Molar Refractivity: 73.046 cm^3
• Polarizability: 29.2711 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