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

• ChemBase ID: 183564
• Molecular Formular: C18H18N2
• Molecular Mass: 262.34892
• Monoisotopic Mass: 262.14699859
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H18N2/c1-2-6-14(7-3-1)12-20-11-10-18-16(13-20)15-8-4-5-9-17(15)19-18/h1-9,19H,10-13H2
• InChIKey: TWZCZLLZJDKWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239474
• PubChem CID: 275438

CALCULATED PROPERTIES

• Acid pKa: 15.916148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3169634
• LogD (pH = 7.4): 3.0133455
• Log P: 3.469066
• Molar Refractivity: 83.5973 cm^3
• Polarizability: 33.355885 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds