3-(1H-indol-3-yl)-2-oxopropanoic acid; acetic acid

• ChemBase ID: 79826
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: [nH]1c2c(cccc2)c(c1)CC(=O)C(=O)O.O=C(O)C
• Canonical SMILES: OC(=O)C(=O)Cc1c[nH]c2c1cccc2.CC(=O)O
• InChI: InChI=1S/C11H9NO3.C2H4O2/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9;1-2(3)4/h1-4,6,12H,5H2,(H,14,15);1H3,(H,3,4)
• InChIKey: DIEXDLMNKQOVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-oxopropanoic acid; acetic acid
• IUPAC Traditional name: 1H-indole-3-proponoic acid; acetic acid
• Synonyms: 3-(1H-indol-3-yl)-2-oxopropanoic acid acetate

Database IDs

• MDL Number: MFCD00218349
• PubChem SID: 162044589
• PubChem CID: 2775504

CALCULATED PROPERTIES

• Acid pKa: 3.4941092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0016193931
• LogD (pH = 7.4): -1.3781663
• Log P: 1.9989758
• Molar Refractivity: 53.7981 cm^3
• Polarizability: 21.631517 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true