3-formyl-2-(pyrrolidin-1-ylmethyl)indolizine-1-carbonitrile

• ChemBase ID: 263512
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(c(c2n(c1C=O)cccc2)C#N)CN1CCCC1
• Canonical SMILES: N#Cc1c(CN2CCCC2)c(n2c1cccc2)C=O
• InChI: InChI=1S/C15H15N3O/c16-9-12-13(10-17-6-3-4-7-17)15(11-19)18-8-2-1-5-14(12)18/h1-2,5,8,11H,3-4,6-7,10H2
• InChIKey: CHCDOFFKWXWABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-2-(pyrrolidin-1-ylmethyl)indolizine-1-carbonitrile
• IUPAC Traditional name: 3-formyl-2-(pyrrolidin-1-ylmethyl)indolizine-1-carbonitrile
• Synonyms: 3-formyl-2-(pyrrolidin-1-ylmethyl)indolizine-1-carbonitrile

Database IDs

• MDL Number: MFCD13196099
• PubChem SID: 164319422
• PubChem CID: 45792352

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.015068374
• LogD (pH = 7.4): 1.3139085
• Log P: 1.4455537
• Molar Refractivity: 76.4075 cm^3
• Polarizability: 28.593498 Å^3
• Polar Surface Area: 48.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.391

Product Information

• Purity: 95%