(2E)-1-[5-chloro-1-(propan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 65868
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: c1c2c(cnc1Cl)n(cc2C(=O)/C=C/N(C)C)C(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cn(c2c1cc(Cl)nc2)C(C)C)C
• InChI: InChI=1S/C15H18ClN3O/c1-10(2)19-9-12(14(20)5-6-18(3)4)11-7-15(16)17-8-13(11)19/h5-10H,1-4H3/b6-5+
• InChIKey: JWMWYICOIUDZTP-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1221153-81-6
• MDL Number: MFCD21648253
• PubChem SID: 162031607
• PubChem CID: 56973358

CALCULATED PROPERTIES

• Acid pKa: 17.037828
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.894785
• LogD (pH = 7.4): 2.5571833
• Log P: 2.5775917
• Molar Refractivity: 83.6728 cm^3
• Polarizability: 32.167767 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%