N'-[(3Z)-1-hexyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]benzohydrazide

• ChemBase ID: 128225
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: O=C(c1ccccc1)N/N=C\1/c2ccccc2N(CCCCCC)C1=O
• Canonical SMILES: CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)/c2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(21(24)26)22-23-20(25)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H,23,25)/b22-19-
• InChIKey: ZGQHMZCITJHYOW-QOCHGBHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3Z)-1-hexyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]benzohydrazide
• IUPAC Traditional name: N'-[(3Z)-1-hexyl-2-oxoindol-3-ylidene]benzohydrazide
• Synonyms: MDA-19

Database IDs

• CAS Number: 1048973-47-2
• PubChem SID: 162222534
• PubChem CID: 25034599
• Wikipedia Title: MDA-19

CALCULATED PROPERTIES

• Acid pKa: 10.539566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.306029
• LogD (pH = 7.4): 4.3057537
• Log P: 4.3060327
• Molar Refractivity: 102.26 cm^3
• Polarizability: 38.659634 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true