7-bromo-4-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 250676
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: [nH]1c(cc2c1c(ccc2OC)Br)C(=O)O
• Canonical SMILES: COc1ccc(c2c1cc([nH]2)C(=O)O)Br
• InChI: InChI=1S/C10H8BrNO3/c1-15-8-3-2-6(11)9-5(8)4-7(12-9)10(13)14/h2-4,12H,1H3,(H,13,14)
• InChIKey: LTXFQVZKWCXSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-bromo-4-methoxy-1H-indole-2-carboxylic acid
• Synonyms: 7-bromo-4-methoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664455
• PubChem SID: 164306586
• PubChem CID: 3580737

CALCULATED PROPERTIES

• Acid pKa: 3.627133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39149716
• LogD (pH = 7.4): -1.0726925
• Log P: 2.2606733
• Molar Refractivity: 58.3642 cm^3
• Polarizability: 23.232252 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 3.05

Product Information

• Purity: 95%