2-{1-[(3-chlorophenyl)methyl]-1H-indol-3-yl}acetic acid

• ChemBase ID: 42102
• Molecular Formular: C17H14ClNO2
• Molecular Mass: 299.75156
• Monoisotopic Mass: 299.07130637
• SMILES: n1(cc(c2c1cccc2)CC(=O)O)Cc1cc(Cl)ccc1
• Canonical SMILES: OC(=O)Cc1cn(c2c1cccc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
• InChIKey: BMZCMTIGPMYJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-chlorophenyl)methyl]-1H-indol-3-yl}acetic acid
• IUPAC Traditional name: {1-[(3-chlorophenyl)methyl]indol-3-yl}acetic acid
• Synonyms: 2-[1-(3-Chlorobenzyl)-1H-indol-3-yl]acetic acid

Database IDs

• CAS Number: 339016-33-0
• MDL Number: MFCD00794689
• PubChem SID: 162046865
• PubChem CID: 2764268

CALCULATED PROPERTIES

• Acid pKa: 4.384985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.116496
• LogD (pH = 7.4): 1.362418
• Log P: 4.26195
• Molar Refractivity: 82.7662 cm^3
• Polarizability: 32.93662 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%