2-ethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 184703
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)CC
• Canonical SMILES: CCN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H16N2/c1-2-15-8-7-13-11(9-15)10-5-3-4-6-12(10)14-13/h3-6,14H,2,7-9H2,1H3
• InChIKey: MYUAGMGKBGUWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-ethyl-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164240613
• PubChem CID: 588824

CALCULATED PROPERTIES

• Acid pKa: 15.916394
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.26238552
• LogD (pH = 7.4): 1.48648
• Log P: 2.1014006
• Molar Refractivity: 63.7333 cm^3
• Polarizability: 25.557337 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds