8-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}quinoline

• ChemBase ID: 186113
• Molecular Formular: C20H17N3
• Molecular Mass: 299.36908
• Monoisotopic Mass: 299.14224756
• SMILES: c12[nH]c3c(c1CCNC2c1c2ncccc2ccc1)cccc3
• Canonical SMILES: c1ccc2c(n1)c(ccc2)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H17N3/c1-2-9-17-14(7-1)15-10-12-22-19(20(15)23-17)16-8-3-5-13-6-4-11-21-18(13)16/h1-9,11,19,22-23H,10,12H2
• InChIKey: MFLKAHOBCOBBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}quinoline
• IUPAC Traditional name: 8-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}quinoline

Database IDs

• PubChem SID: 164242023
• PubChem CID: 3632369

CALCULATED PROPERTIES

• Acid pKa: 16.27796
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.75966954
• LogD (pH = 7.4): 2.447001
• Log P: 3.5321412
• Molar Refractivity: 91.7837 cm^3
• Polarizability: 38.185505 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds