2-[2-(1H-indol-1-yl)acetamido]acetic acid

• ChemBase ID: 223146
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(ccc2c1cccc2)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)NCC(=O)O
• InChI: InChI=1S/C12H12N2O3/c15-11(13-7-12(16)17)8-14-6-5-9-3-1-2-4-10(9)14/h1-6H,7-8H2,(H,13,15)(H,16,17)
• InChIKey: SDWASTVXWZZBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-indol-1-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(indol-1-yl)acetamido]acetic acid

Database IDs

• PubChem SID: 164279056
• PubChem CID: 21201079

CALCULATED PROPERTIES

• Acid pKa: 4.050943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7922538
• LogD (pH = 7.4): -2.460741
• Log P: 0.66838396
• Molar Refractivity: 60.9293 cm^3
• Polarizability: 24.613337 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