(2S)-2-amino-3-(1H-indol-3-yl)-N'-[(1E)-quinolin-8-ylmethylidene]propanehydrazide dihydrochloride

• ChemBase ID: 196797
• Molecular Formular: C21H21Cl2N5O
• Molecular Mass: 430.33034
• Monoisotopic Mass: 429.11231568
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N/N=C/c1c2ncccc2ccc1)N.Cl.Cl
• Canonical SMILES: N[C@H](C(=O)N/N=C/c1cccc2c1nccc2)Cc1c[nH]c2c1cccc2.Cl.Cl
• InChI: InChI=1S/C21H19N5O.2ClH/c22-18(11-16-12-24-19-9-2-1-8-17(16)19)21(27)26-25-13-15-6-3-5-14-7-4-10-23-20(14)15;;/h1-10,12-13,18,24H,11,22H2,(H,26,27);2*1H/b25-13+;;/t18-;;/m0../s1
• InChIKey: GPXIORDMJGYLAO-GHBKAKAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-indol-3-yl)-N'-[(1E)-quinolin-8-ylmethylidene]propanehydrazide dihydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-(1H-indol-3-yl)-N'-[(1E)-quinolin-8-ylmethylidene]propanehydrazide dihydrochloride

Database IDs

• PubChem SID: 164252707
• PubChem CID: 52993832

CALCULATED PROPERTIES

• Acid pKa: 11.661051
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34516144
• LogD (pH = 7.4): 2.0443842
• Log P: 2.6663377
• Molar Refractivity: 105.0454 cm^3
• Polarizability: 42.64063 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds