3-[2-(4-bromophenyl)-5-methyl-1H-indol-3-yl]propanoic acid

• ChemBase ID: 249681
• Molecular Formular: C18H16BrNO2
• Molecular Mass: 358.22914
• Monoisotopic Mass: 357.03644076
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)CCC(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)CCc1c([nH]c2c1cc(C)cc2)c1ccc(cc1)Br
• InChI: InChI=1S/C18H16BrNO2/c1-11-2-8-16-15(10-11)14(7-9-17(21)22)18(20-16)12-3-5-13(19)6-4-12/h2-6,8,10,20H,7,9H2,1H3,(H,21,22)
• InChIKey: RRSWERNCECUOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-bromophenyl)-5-methyl-1H-indol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(4-bromophenyl)-5-methyl-1H-indol-3-yl]propanoic acid
• Synonyms: 3-[2-(4-bromophenyl)-5-methyl-1H-indol-3-yl]propanoic acid

Database IDs

• MDL Number: MFCD06660545
• PubChem SID: 164305591
• PubChem CID: 4962589

CALCULATED PROPERTIES

• Acid pKa: 4.103194
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5930307
• LogD (pH = 7.4): 1.9067969
• Log P: 5.003725
• Molar Refractivity: 90.7308 cm^3
• Polarizability: 36.906483 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 5.098

Product Information

• Purity: 95%