ethyl 3-(1-formyl-2-methylindolizin-3-yl)propanoate

• ChemBase ID: 259542
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: n12c(c(c(c1CCC(=O)OCC)C)C=O)cccc2
• Canonical SMILES: CCOC(=O)CCc1c(C)c(c2n1cccc2)C=O
• InChI: InChI=1S/C15H17NO3/c1-3-19-15(18)8-7-13-11(2)12(10-17)14-6-4-5-9-16(13)14/h4-6,9-10H,3,7-8H2,1-2H3
• InChIKey: XIGJMUZGPDMEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-formyl-2-methylindolizin-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(1-formyl-2-methylindolizin-3-yl)propanoate
• Synonyms: ethyl 3-(1-formyl-2-methylindolizin-3-yl)propanoate

Database IDs

• MDL Number: MFCD06660861
• PubChem SID: 164315452
• PubChem CID: 16767553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.184796
• LogD (pH = 7.4): 2.184796
• Log P: 2.184796
• Molar Refractivity: 75.2237 cm^3
• Polarizability: 28.485071 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.095

Product Information

• Purity: 95%