(1E)-3,3,6-trimethyl-1-[2-(propan-2-yl)hydrazin-1-ylidene]-1H,2H,3H,4H,11H-indolo[3,2-c]quinoline

• ChemBase ID: 184676
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: c12c3/C(=N/NC(C)C)/CC(Cc3nc(c1c1c([nH]2)cccc1)C)(C)C
• Canonical SMILES: CC(N/N=C/1\CC(C)(C)Cc2c1c1[nH]c3c(c1c(n2)C)cccc3)C
• InChI: InChI=1S/C21H26N4/c1-12(2)24-25-17-11-21(4,5)10-16-19(17)20-18(13(3)22-16)14-8-6-7-9-15(14)23-20/h6-9,12,23-24H,10-11H2,1-5H3/b25-17+
• InChIKey: PSLXJTTUSWCHCD-KOEQRZSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-3,3,6-trimethyl-1-[2-(propan-2-yl)hydrazin-1-ylidene]-1H,2H,3H,4H,11H-indolo[3,2-c]quinoline
• IUPAC Traditional name: (1E)-1-(2-isopropylhydrazin-1-ylidene)-3,3,6-trimethyl-2H,4H,11H-indolo[3,2-c]quinoline

Database IDs

• PubChem SID: 164240586
• PubChem CID: 5420892

CALCULATED PROPERTIES

• Polarizability: 41.955036 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.432576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1299517
• LogD (pH = 7.4): 3.3521023
• Log P: 3.4866893
• Molar Refractivity: 112.8115 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds