[(3E)-4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol

• ChemBase ID: 5473
• Molecular Formular: C21H14F2N2O2
• Molecular Mass: 364.3448664
• Monoisotopic Mass: 364.10233414
• SMILES: c12c(c3cc(F)cc(F)c3)ccnc1N=C/C/2=C(\c1cccc(OC)c1)/O
• Canonical SMILES: COc1cccc(c1)/C(=C/1\C=Nc2c1c(ccn2)c1cc(F)cc(c1)F)/O
• InChI: InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11,26H,1H3/b20-18-
• InChIKey: HQMUBYFTZASKLP-ZZEZOPTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3E)-4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
• IUPAC Traditional name: [(3E)-4-(3,5-difluorophenyl)pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
• Synonyms: (E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol

Database IDs

• PubChem SID: 99444311; 160968901
• PubChem CID: 11674979

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8096013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.230135
• LogD (pH = 7.4): 4.089689
• Log P: 4.232267
• Molar Refractivity: 101.3553 cm^3
• Polarizability: 37.814453 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.06
• LOG S: -4.91
• Solubility (Water): 4.52e-03 g/l

DETAILS

DrugBank - DB07840

Drug information: experimental