4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 593529
• Molecular Formular: C18H17ClN4
• Molecular Mass: 324.80738
• Monoisotopic Mass: 324.11417424
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H17ClN4/c1-22-9-12(7-13(22)8-20)10-23-6-5-17-15(11-23)14-3-2-4-16(19)18(14)21-17/h2-4,7,9,21H,5-6,10-11H2,1H3
• InChIKey: KQBMPQCSDLUZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methylpyrrole-2-carbonitrile
• Synonyms: 4-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-1-methyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4071932
• LogD (pH = 7.4): 3.1284592
• Log P: 3.1527681
• Molar Refractivity: 93.6567 cm^3
• Polarizability: 36.394962 Å^3
• Polar Surface Area: 47.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -3.46
• Polar Surface Area: 47.75 Å^2
• Rotatable Bonds: 2