ethyl 2-(3-formyl-1H-indol-1-yl)acetate

• ChemBase ID: 12957
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12c(n(cc1C=O)CC(=O)OCC)cccc2
• Canonical SMILES: CCOC(=O)Cn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C13H13NO3/c1-2-17-13(16)8-14-7-10(9-15)11-5-3-4-6-12(11)14/h3-7,9H,2,8H2,1H3
• InChIKey: YBKKLZGZHIBOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-formyl-1H-indol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-formylindol-1-yl)acetate
• Synonyms: (3-Formyl-indol-1-yl)-acetic acid ethyl ester

Database IDs

• CAS Number: 27065-94-7
• MDL Number: MFCD00717225
• PubChem SID: 160976264
• PubChem CID: 801676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9888716
• LogD (pH = 7.4): 1.9888716
• Log P: 1.9888716
• Molar Refractivity: 64.2275 cm^3
• Polarizability: 25.559256 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false