ethyl 1H-indole-7-carboxylate

• ChemBase ID: 289347
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: O=C(c1cccc2c1[nH]cc2)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1[nH]cc2
• InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)9-5-3-4-8-6-7-12-10(8)9/h3-7,12H,2H2,1H3
• InChIKey: WZXGOHXFXHUJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-indole-7-carboxylate
• IUPAC Traditional name: ethyl 1H-indole-7-carboxylate
• Synonyms: Ethyl 1H-indole-7-carboxylate

Database IDs

• CAS Number: 205873-58-1
• MDL Number: MFCD00238711
• PubChem SID: 180674878
• PubChem CID: 19786642

CALCULATED PROPERTIES

• Acid pKa: 14.354019
• 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: 21.809225 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%