2-[2-(3-acetyl-1H-indol-1-yl)acetamido]acetic acid

• ChemBase ID: 223109
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C14H14N2O4/c1-9(17)11-7-16(8-13(18)15-6-14(19)20)12-5-3-2-4-10(11)12/h2-5,7H,6,8H2,1H3,(H,15,18)(H,19,20)
• InChIKey: NOOFRXKWTWRYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-acetyl-1H-indol-1-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(3-acetylindol-1-yl)acetamido]acetic acid

Database IDs

• PubChem SID: 164279019
• PubChem CID: 45490700

CALCULATED PROPERTIES

• Acid pKa: 3.6435108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6273346
• LogD (pH = 7.4): -3.1013248
• Log P: 0.22603147
• Molar Refractivity: 71.3321 cm^3
• Polarizability: 28.370396 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds