ethyl 1H-indole-4-carboxylate

• ChemBase ID: 76357
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: [nH]1c2cccc(c2cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)9-4-3-5-10-8(9)6-7-12-10/h3-7,12H,2H2,1H3
• InChIKey: ZIUDZKABRXGZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-indole-4-carboxylate
• IUPAC Traditional name: ethyl 1H-indole-4-carboxylate
• Synonyms: Ethyl indole-4-carboxylate; Ethyl 1H-indole-4-carboxylate; 吲哚-4-甲酸乙酯

Database IDs

• CAS Number: 50614-84-1
• MDL Number: MFCD00009738
• PubChem SID: 162041263
• PubChem CID: 605034

CALCULATED PROPERTIES

• Acid pKa: 14.429527
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4322927
• LogD (pH = 7.4): 2.4322927
• Log P: 2.4322927
• Molar Refractivity: 53.9184 cm^3
• Polarizability: 21.810766 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C11H11NO2