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

• ChemBase ID: 223975
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: n1(ccc2c1cccc2)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H15N3O4/c18-12(16-8-14(20)21)7-15-13(19)9-17-6-5-10-3-1-2-4-11(10)17/h1-6H,7-9H2,(H,15,19)(H,16,18)(H,20,21)
• InChIKey: CEFOYQJMGXGKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279885
• PubChem CID: 49652634

CALCULATED PROPERTIES

• Acid pKa: 3.6854217
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2497895
• LogD (pH = 7.4): -3.7481887
• Log P: -0.4368993
• Molar Refractivity: 73.7328 cm^3
• Polarizability: 29.531181 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