6-chloro-2-(2-ethoxyethyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 845611
• Molecular Formular: C15H19ClN2O
• Molecular Mass: 278.77716
• Monoisotopic Mass: 278.11859092
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)CCOCC
• Canonical SMILES: CCOCCN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C15H19ClN2O/c1-2-19-9-8-18-7-6-14-12(10-18)11-4-3-5-13(16)15(11)17-14/h3-5,17H,2,6-10H2,1H3
• InChIKey: HUWVKLVYZVSEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(2-ethoxyethyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 6-chloro-2-(2-ethoxyethyl)-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 6-chloro-2-(2-ethoxyethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822419
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4858121
• LogD (pH = 7.4): 2.5882394
• Log P: 2.65847
• Molar Refractivity: 79.5816 cm^3
• Polarizability: 31.716608 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -3.2
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 4