(3S)-N'-[(1E)-(4-methoxyphenyl)methylidene]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carbohydrazide

• ChemBase ID: 196214
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12c([nH]c3c1cccc3)CN[C@@H](C2)C(=O)N/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/NC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N4O2/c1-26-14-8-6-13(7-9-14)11-22-24-20(25)18-10-16-15-4-2-3-5-17(15)23-19(16)12-21-18/h2-9,11,18,21,23H,10,12H2,1H3,(H,24,25)/b22-11+/t18-/m0/s1
• InChIKey: QPDUKYZTRRPUKI-QPHXDFOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N'-[(1E)-(4-methoxyphenyl)methylidene]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carbohydrazide
• IUPAC Traditional name: (3S)-N'-[(1E)-(4-methoxyphenyl)methylidene]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carbohydrazide

Database IDs

• PubChem SID: 164252124
• PubChem CID: 9692043

CALCULATED PROPERTIES

• Acid pKa: 11.666899
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.60806745
• LogD (pH = 7.4): 2.1743023
• Log P: 2.4548206
• Molar Refractivity: 100.794 cm^3
• Polarizability: 39.579056 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds