ethyl 3-(1H-pyrrol-1-yl)-1H-indole-2-carboxylate

• ChemBase ID: 42062
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(c(c2c([nH]1)cccc2)n1cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1n1cccc1)cccc2
• InChI: InChI=1S/C15H14N2O2/c1-2-19-15(18)13-14(17-9-5-6-10-17)11-7-3-4-8-12(11)16-13/h3-10,16H,2H2,1H3
• InChIKey: ZIXYIOCYCBVYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1H-pyrrol-1-yl)-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-(pyrrol-1-yl)-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-(1H-pyrrol-1-yl)-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD00244795
• PubChem SID: 162046825
• PubChem CID: 1483795

CALCULATED PROPERTIES

• Acid pKa: 13.462209
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9175
• LogD (pH = 7.4): 2.9174998
• Log P: 2.9175
• Molar Refractivity: 83.5483 cm^3
• Polarizability: 29.828194 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%