5,7-dichloro-3-{4-[4-(4-chlorophenyl)piperazin-1-yl]butyl}-3-ethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 127230
• Molecular Formular: C24H28Cl3N3O
• Molecular Mass: 480.85762
• Monoisotopic Mass: 479.12979557
• SMILES: c1cc(Cl)ccc1N1CCN(CC1)CCCCC1(CC)c2cc(Cl)cc(Cl)c2NC1=O
• Canonical SMILES: CCC1(CCCCN2CCN(CC2)c2ccc(cc2)Cl)C(=O)Nc2c1cc(Cl)cc2Cl
• InChI: InChI=1S/C24H28Cl3N3O/c1-2-24(20-15-18(26)16-21(27)22(20)28-23(24)31)9-3-4-10-29-11-13-30(14-12-29)19-7-5-17(25)6-8-19/h5-8,15-16H,2-4,9-14H2,1H3,(H,28,31)
• InChIKey: NOWFIMHNXPZVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-3-{4-[4-(4-chlorophenyl)piperazin-1-yl]butyl}-3-ethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5,7-dichloro-3-{4-[4-(4-chlorophenyl)piperazin-1-yl]butyl}-3-ethyl-1H-indol-2-one
• Synonyms: EGIS-12,233

Database IDs

• PubChem SID: 162221552
• PubChem CID: 11525867
• Wikipedia Title: EGIS-12,233

CALCULATED PROPERTIES

• Acid pKa: 12.079183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.031169
• LogD (pH = 7.4): 5.8013234
• Log P: 6.771767
• Molar Refractivity: 131.6829 cm^3
• Polarizability: 50.034443 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false