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

• ChemBase ID: 223819
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NCC(=O)NCC(=O)O)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H19N3O5/c1-11(21)13-10-20(14-5-3-2-4-12(13)14)7-6-15(22)18-8-16(23)19-9-17(24)25/h2-5,10H,6-9H2,1H3,(H,18,22)(H,19,23)(H,24,25)
• InChIKey: VJTSZIPDMLPMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279729
• PubChem CID: 49652516

CALCULATED PROPERTIES

• Acid pKa: 3.5810437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5558789
• LogD (pH = 7.4): -3.991801
• Log P: -0.64223903
• Molar Refractivity: 88.835 cm^3
• Polarizability: 35.130657 Å^3
• Polar Surface Area: 117.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds