3-{1-[(4-chlorophenyl)methyl]-1H-indol-3-yl}propanoic acid

• ChemBase ID: 269179
• Molecular Formular: C18H16ClNO2
• Molecular Mass: 313.77814
• Monoisotopic Mass: 313.08695644
• SMILES: n1(cc(c2c1cccc2)CCC(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CCc1cn(c2c1cccc2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H16ClNO2/c19-15-8-5-13(6-9-15)11-20-12-14(7-10-18(21)22)16-3-1-2-4-17(16)20/h1-6,8-9,12H,7,10-11H2,(H,21,22)
• InChIKey: FIAKLGDVKKJABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-chlorophenyl)methyl]-1H-indol-3-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[(4-chlorophenyl)methyl]indol-3-yl}propanoic acid
• Synonyms: 3-{1-[(4-chlorophenyl)methyl]-1H-indol-3-yl}propanoic acid

Database IDs

• MDL Number: MFCD16990629
• PubChem SID: 164325089
• PubChem CID: 10543233

CALCULATED PROPERTIES

• Acid pKa: 4.5416756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7040074
• LogD (pH = 7.4): 1.9315374
• Log P: 4.7065187
• Molar Refractivity: 87.3672 cm^3
• Polarizability: 34.779076 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 4.59

Product Information

• Purity: 95%