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

• ChemBase ID: 223003
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C15H16N2O4/c1-10(18)12-8-17(13-5-3-2-4-11(12)13)9-14(19)16-7-6-15(20)21/h2-5,8H,6-7,9H2,1H3,(H,16,19)(H,20,21)
• InChIKey: XTHOPERGAMKFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278913
• PubChem CID: 45490631

CALCULATED PROPERTIES

• Acid pKa: 4.205089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8508262
• LogD (pH = 7.4): -2.5669432
• Log P: 0.4630442
• Molar Refractivity: 76.0315 cm^3
• Polarizability: 30.207266 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds