(3E)-5-chloro-3-({5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl}methylidene)-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 313242
• Molecular Formular: C26H25Cl2N3O3
• Molecular Mass: 498.401
• Monoisotopic Mass: 497.12729704
• SMILES: c1(cccc(c1)c1ccc(o1)/C=C\1/C(=O)Nc2c1cc(cc2)Cl)C(=O)N1CCCN(CC1)C.Cl
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cccc(c1)c1ccc(o1)/C=C\1/C(=O)Nc2c1cc(Cl)cc2.Cl
• InChI: InChI=1S/C26H24ClN3O3.ClH/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31;/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31);1H/b22-16+
• InChIKey: YYIMMVXTWBIEAG-YHLMHSEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5-chloro-3-({5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl}methylidene)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: (3E)-5-chloro-3-({5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl}methylidene)-1H-indol-2-one hydrochloride
• Synonyms: CX-6258 HCl

Database IDs

• CAS Number: 1353859-00-3

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.4013121
• LogD (pH = 7.4): 3.1374173
• Log P: 3.7018197
• Molar Refractivity: 131.728 cm^3
• Polarizability: 50.166306 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.251868
• H Acceptors: 3

PROPERTIES

Pharmacology Properties

• Target: Pim

Product Information

• Salt Data: Salt