3-{2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizin-1-yl}-3-oxopropanenitrile

• ChemBase ID: 229098
• Molecular Formular: C19H17N3O
• Molecular Mass: 303.35778
• Monoisotopic Mass: 303.13716218
• SMILES: c12n(c(c(c1C(=O)CC#N)C)CCc1ccncc1)cccc2
• Canonical SMILES: N#CCC(=O)c1c2ccccn2c(c1C)CCc1ccncc1
• InChI: InChI=1S/C19H17N3O/c1-14-16(6-5-15-8-11-21-12-9-15)22-13-3-2-4-17(22)19(14)18(23)7-10-20/h2-4,8-9,11-13H,5-7H2,1H3
• InChIKey: OCHLCSUDWUQNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizin-1-yl}-3-oxopropanenitrile
• IUPAC Traditional name: 3-{2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizin-1-yl}-3-oxopropanenitrile
• Synonyms: 3-[2-Methyl-3-(2-pyridin-4-yl-ethyl)-indolizin-1-yl]-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD06660586
• PubChem SID: 164285008
• PubChem CID: 3331343

CALCULATED PROPERTIES

• Acid pKa: 8.36712
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.397607
• LogD (pH = 7.4): 2.6626709
• Log P: 2.71379
• Molar Refractivity: 91.1209 cm^3
• Polarizability: 34.27034 Å^3
• Polar Surface Area: 58.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%