(1E)-6-ethyl-3,3-dimethyl-1-[2-(2-methylprop-2-en-1-yl)hydrazin-1-ylidene]-1H,2H,3H,4H,11H-indolo[3,2-c]quinoline

• ChemBase ID: 181678
• Molecular Formular: C23H28N4
• Molecular Mass: 360.49522
• Monoisotopic Mass: 360.23139692
• SMILES: c12c3c(nc(c1c1c([nH]2)cccc1)CC)CC(C/C/3=N\NCC(=C)C)(C)C
• Canonical SMILES: CCc1nc2CC(C)(C)C/C(=N\NCC(=C)C)/c2c2c1c1ccccc1[nH]2
• InChI: InChI=1S/C23H28N4/c1-6-16-20-15-9-7-8-10-17(15)26-22(20)21-18(25-16)11-23(4,5)12-19(21)27-24-13-14(2)3/h7-10,24,26H,2,6,11-13H2,1,3-5H3/b27-19+
• InChIKey: AIBLTCZJJGTNDD-ZXVVBBHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-6-ethyl-3,3-dimethyl-1-[2-(2-methylprop-2-en-1-yl)hydrazin-1-ylidene]-1H,2H,3H,4H,11H-indolo[3,2-c]quinoline
• IUPAC Traditional name: (1E)-6-ethyl-3,3-dimethyl-1-[2-(2-methylprop-2-en-1-yl)hydrazin-1-ylidene]-2H,4H,11H-indolo[3,2-c]quinoline

Database IDs

• PubChem SID: 164237588
• PubChem CID: 40538336

CALCULATED PROPERTIES

• Acid pKa: 12.400541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.098633
• LogD (pH = 7.4): 4.276354
• Log P: 4.3884535
• Molar Refractivity: 121.7157 cm^3
• Polarizability: 45.419857 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn/anti Isomers
• Classification: Rare Derivatives of Natural Compounds