ethyl 2,3-dihydro-1H-indole-6-carboxylate

• ChemBase ID: 291970
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: O=C(c1cc2c(cc1)CCN2)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)NCC2
• InChI: InChI=1S/C11H13NO2/c1-2-14-11(13)9-4-3-8-5-6-12-10(8)7-9/h3-4,7,12H,2,5-6H2,1H3
• InChIKey: WFXBELNNLRIRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dihydro-1H-indole-6-carboxylate
• IUPAC Traditional name: ethyl 2,3-dihydro-1H-indole-6-carboxylate
• Synonyms: Ethyl indoline-6-carboxylate

Database IDs

• CAS Number: 350683-40-8
• MDL Number: MFCD09954776
• PubChem SID: 180677501
• PubChem CID: 34175918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8398654
• LogD (pH = 7.4): 1.846117
• Log P: 1.8461974
• Molar Refractivity: 56.3353 cm^3
• Polarizability: 20.604397 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%