5-bromo-3-chloro-1-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 256988
• Molecular Formular: C10H7BrClNO2
• Molecular Mass: 288.52508
• Monoisotopic Mass: 286.93486815
• SMILES: c1(n(c2c(c1Cl)cc(cc2)Br)C)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)c(n2C)C(=O)O
• InChI: InChI=1S/C10H7BrClNO2/c1-13-7-3-2-5(11)4-6(7)8(12)9(13)10(14)15/h2-4H,1H3,(H,14,15)
• InChIKey: GOEDPNDRUSDMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-chloro-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-chloro-1-methylindole-2-carboxylic acid
• Synonyms: 5-bromo-3-chloro-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11052582
• PubChem SID: 164312898
• PubChem CID: 33728855

CALCULATED PROPERTIES

• Molar Refractivity: 61.6025 cm^3
• Polarizability: 24.400925 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.2851977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0491723
• LogD (pH = 7.4): -0.18312871
• Log P: 3.2460651

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 3.537

Product Information

• Purity: 95%