3-(2-phenyl-1H-indol-1-yl)propanoic acid

• ChemBase ID: 13931
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c1(n(c2c(c1)cccc2)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCn1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C17H15NO2/c19-17(20)10-11-18-15-9-5-4-8-14(15)12-16(18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)
• InChIKey: CPWLVJORIJEUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenyl-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-phenylindol-1-yl)propanoic acid
• Synonyms: 3-(2-Phenyl-indol-1-yl)-propionic acid; 3-(2-phenyl-1H-indol-1-yl)propanoic acid

Database IDs

• CAS Number: 65746-55-6
• MDL Number: MFCD01027932
• PubChem SID: 160977238
• PubChem CID: 803793

CALCULATED PROPERTIES

• Acid pKa: 4.885766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8696976
• LogD (pH = 7.4): 1.102375
• Log P: 3.5779064
• Molar Refractivity: 77.8389 cm^3
• Polarizability: 32.6052 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false