1-[5-chloro-1-(propan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethan-1-one

• ChemBase ID: 65867
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1c2c(cnc1Cl)n(cc2C(=O)C)C(C)C
• Canonical SMILES: Clc1ncc2c(c1)c(cn2C(C)C)C(=O)C
• InChI: InChI=1S/C12H13ClN2O/c1-7(2)15-6-10(8(3)16)9-4-12(13)14-5-11(9)15/h4-7H,1-3H3
• InChIKey: XWGABQGCUPGCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-chloro-1-(propan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-{5-chloro-1-isopropylpyrrolo[2,3-c]pyridin-3-yl}ethanone
• Synonyms: 1-(5-Chloro-1-isopropyl-1H-pyrrolo-[2,3-c]pyridin-3-yl)ethanone

Database IDs

• MDL Number: MFCD21648252
• PubChem SID: 162031606
• PubChem CID: 58367883

CALCULATED PROPERTIES

• Acid pKa: 15.732792
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.233258
• LogD (pH = 7.4): 2.2332637
• Log P: 2.2332637
• Molar Refractivity: 65.3206 cm^3
• Polarizability: 25.747368 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%