6-methyl-1-oxo-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-5-ium chloride

• ChemBase ID: 188807
• Molecular Formular: C16H15ClN2O
• Molecular Mass: 286.7561
• Monoisotopic Mass: 286.08729079
• SMILES: c12c(c3c([nH+]c2C)CCCC3=O)c2c([nH]1)cccc2.[Cl-]
• Canonical SMILES: O=C1CCCc2c1c1c3ccccc3[nH]c1c([nH+]2)C.[Cl-]
• InChI: InChI=1S/C16H14N2O.ClH/c1-9-16-14(10-5-2-3-6-11(10)18-16)15-12(17-9)7-4-8-13(15)19;/h2-3,5-6,18H,4,7-8H2,1H3;1H
• InChIKey: AQNNBWZBYFUCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-oxo-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-5-ium chloride
• IUPAC Traditional name: 6-methyl-1-oxo-2H,3H,4H,7H-indolo[2,3-c]quinolin-5-ium chloride

Database IDs

• PubChem SID: 164244717
• PubChem CID: 2905666

CALCULATED PROPERTIES

• Acid pKa: 12.7519655
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.168037
• LogD (pH = 7.4): 2.1861405
• Log P: 2.1863782
• Molar Refractivity: 75.5094 cm^3
• Polarizability: 30.94847 Å^3
• Polar Surface Area: 47.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds