3,3,6-trimethyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-1-one hydrochloride

• ChemBase ID: 181674
• Molecular Formular: C18H19ClN2O
• Molecular Mass: 314.80926
• Monoisotopic Mass: 314.11859092
• SMILES: c12c3c(nc(c1c1c([nH]2)cccc1)C)CC(CC3=O)(C)C.Cl
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c1[nH]c3c(c1c(n2)C)cccc3.Cl
• InChI: InChI=1S/C18H18N2O.ClH/c1-10-15-11-6-4-5-7-12(11)20-17(15)16-13(19-10)8-18(2,3)9-14(16)21;/h4-7,20H,8-9H2,1-3H3;1H
• InChIKey: UVYUDFJWCSCBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,6-trimethyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-1-one hydrochloride
• IUPAC Traditional name: 3,3,6-trimethyl-2H,4H,11H-indolo[3,2-c]quinolin-1-one hydrochloride

Database IDs

• PubChem SID: 164237584
• PubChem CID: 52993202

CALCULATED PROPERTIES

• Acid pKa: 11.808378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2909026
• LogD (pH = 7.4): 2.5764828
• Log P: 2.7734444
• Molar Refractivity: 82.7754 cm^3
• Polarizability: 34.38939 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds