1-tert-butyl-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 339991
• Molecular Formular: C16H22N2
• Molecular Mass: 242.35928
• Monoisotopic Mass: 242.17829871
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)C
• Canonical SMILES: CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C16H22N2/c1-16(2,3)15-14-12(9-10-18(15)4)11-7-5-6-8-13(11)17-14/h5-8,15,17H,9-10H2,1-4H3
• InChIKey: XCLFWKOJRZIQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-tert-butyl-2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-tert-butyl-2-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.364134
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5123161
• LogD (pH = 7.4): 3.2058153
• Log P: 3.6553652
• Molar Refractivity: 76.6868 cm^3
• Polarizability: 31.099243 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.88
• LOG S: -2.78
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1