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

• ChemBase ID: 16804
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c12c(c(c(n1CC(=O)OCC)C)C=O)cccc2
• Canonical SMILES: CCOC(=O)Cn1c2ccccc2c(c1C)C=O
• InChI: InChI=1S/C14H15NO3/c1-3-18-14(17)8-15-10(2)12(9-16)11-6-4-5-7-13(11)15/h4-7,9H,3,8H2,1-2H3
• InChIKey: JKLASVCYZWSRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 433307-59-6
• MDL Number: MFCD03083305
• PubChem SID: 160980111
• PubChem CID: 799912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.188433
• LogD (pH = 7.4): 2.188433
• Log P: 2.188433
• Molar Refractivity: 69.3772 cm^3
• Polarizability: 27.322647 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