1-phenyl-1H-indole-2-carboxylic acid

• ChemBase ID: 113752
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1(n(c2c(c1)cccc2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C15H11NO2/c17-15(18)14-10-11-6-4-5-9-13(11)16(14)12-7-2-1-3-8-12/h1-10H,(H,17,18)
• InChIKey: WMHIWHPGXRRKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-phenylindole-2-carboxylic acid
• Synonyms: 1-Phenyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 58386-33-7
• MDL Number: MFCD00602897
• PubChem SID: 162098563
• PubChem CID: 646116

CALCULATED PROPERTIES

• Acid pKa: 3.5548382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99434495
• LogD (pH = 7.4): -0.5179034
• Log P: 2.9365
• Molar Refractivity: 79.2718 cm^3
• Polarizability: 28.193483 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.994

Product Information

• Purity: 95%