5-chloro-3-phenyl-1H-indole-2-carboxylic acid

• ChemBase ID: 41870
• Molecular Formular: C15H10ClNO2
• Molecular Mass: 271.6984
• Monoisotopic Mass: 271.04000625
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)O
• InChI: InChI=1S/C15H10ClNO2/c16-10-6-7-12-11(8-10)13(14(17-12)15(18)19)9-4-2-1-3-5-9/h1-8,17H,(H,18,19)
• InChIKey: WQRNPWUZAVBEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-phenyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-phenyl-1H-indole-2-carboxylic acid
• Synonyms: 5-Chloro-3-phenyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 21139-31-1
• MDL Number: MFCD00425492
• PubChem SID: 162046633
• PubChem CID: 2764152

CALCULATED PROPERTIES

• Acid pKa: 3.5725036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9789896
• LogD (pH = 7.4): 0.54842585
• Log P: 3.900862
• Molar Refractivity: 74.2192 cm^3
• Polarizability: 30.702177 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%