ethyl 1,3-dimethyl-1H-indole-2-carboxylate

• ChemBase ID: 58988
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1ccc2n(c(c(c2c1)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C13H15NO2/c1-4-16-13(15)12-9(2)10-7-5-6-8-11(10)14(12)3/h5-8H,4H2,1-3H3
• InChIKey: BXBKNBNJZLQOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-dimethyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 1,3-dimethylindole-2-carboxylate
• Synonyms: Ethyl 1,3-dimethyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD02940967
• PubChem SID: 162063751
• PubChem CID: 4777841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0893912
• LogD (pH = 7.4): 3.0893912
• Log P: 3.0893912
• Molar Refractivity: 63.7338 cm^3
• Polarizability: 25.343431 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false