ethyl 3-phenyl-1H-indole-2-carboxylate

• ChemBase ID: 36006
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c1([nH]c2c(c1c1ccccc1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1c1ccccc1)cccc2
• InChI: InChI=1S/C17H15NO2/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18-16/h3-11,18H,2H2,1H3
• InChIKey: JPDIBWCNNQFQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-phenyl-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-phenyl-1H-indole-2-carboxylate

Database IDs

• CAS Number: 37129-23-0
• MDL Number: MFCD00974211
• PubChem SID: 160999313
• PubChem CID: 2763656

CALCULATED PROPERTIES

• Acid pKa: 11.377354
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9995186
• LogD (pH = 7.4): 3.999479
• Log P: 3.999519
• Molar Refractivity: 78.9321 cm^3
• Polarizability: 32.87537 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%