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

• ChemBase ID: 223638
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C16H17N3O5/c1-10(20)12-8-19(13-5-3-2-4-11(12)13)9-15(22)17-6-14(21)18-7-16(23)24/h2-5,8H,6-7,9H2,1H3,(H,17,22)(H,18,21)(H,23,24)
• InChIKey: NEFXOQYOSHDPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279548
• PubChem CID: 49652379

CALCULATED PROPERTIES

• Acid pKa: 3.6096652
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.765285
• LogD (pH = 7.4): -4.2188964
• Log P: -0.8792518
• Molar Refractivity: 84.1356 cm^3
• Polarizability: 33.297375 Å^3
• Polar Surface Area: 117.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds