2-(1H-indol-3-yl)-4-oxo-4-phenylbutanoic acid

• ChemBase ID: 11570
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: c1(C(CC(=O)c2ccccc2)C(=O)O)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1ccccc1)CC(c1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H15NO3/c20-17(12-6-2-1-3-7-12)10-14(18(21)22)15-11-19-16-9-5-4-8-13(15)16/h1-9,11,14,19H,10H2,(H,21,22)
• InChIKey: SJVMWLJNHPHNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-4-oxo-4-phenylbutanoic acid
• IUPAC Traditional name: 2-(1H-indol-3-yl)-4-oxo-4-phenylbutanoic acid
• Synonyms: 2-(1H-Indol-3-yl)-4-oxo-4-phenyl-butyric acid

Database IDs

• CAS Number: 6266-66-6
• MDL Number: MFCD00170195
• PubChem SID: 160974877
• PubChem CID: 235453

CALCULATED PROPERTIES

• Acid pKa: 4.279193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8872647
• LogD (pH = 7.4): 0.15326446
• Log P: 3.1313083
• Molar Refractivity: 83.1101 cm^3
• Polarizability: 33.058132 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false