(3Z)-3-{2-[4-(2-chloroethyl)phenyl]-2-oxoethylidene}-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 119100
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: C\1(=C/C(=O)c2ccc(cc2)CCCl)/C(=O)Nc2c1cccc2
• Canonical SMILES: ClCCc1ccc(cc1)C(=O)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C18H14ClNO2/c19-10-9-12-5-7-13(8-6-12)17(21)11-15-14-3-1-2-4-16(14)20-18(15)22/h1-8,11H,9-10H2,(H,20,22)/b15-11-
• InChIKey: RHCSSGCPGXBBGS-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-{2-[4-(2-chloroethyl)phenyl]-2-oxoethylidene}-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-{2-[4-(2-chloroethyl)phenyl]-2-oxoethylidene}-1H-indol-2-one
• Synonyms: (Z)-3-(2-(4-(2-chloroethyl)phenyl)-2-oxoethylidene)indolin-2-one

Database IDs

• PubChem SID: 162107440
• PubChem CID: 766301

CALCULATED PROPERTIES

• Acid pKa: 11.249049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7183712
• LogD (pH = 7.4): 3.7183137
• Log P: 3.7183719
• Molar Refractivity: 89.7174 cm^3
• Polarizability: 33.05034 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true