(1S)-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 181650
• Molecular Formular: C17H16N2
• Molecular Mass: 248.32234
• Monoisotopic Mass: 248.13134852
• SMILES: c12[nH]c3c(c1CCN[C@H]2c1ccccc1)cccc3
• Canonical SMILES: c1ccc(cc1)[C@@H]1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2/t16-/m0/s1
• InChIKey: INERHEQVAVQJBO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: (1S)-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164237560
• PubChem CID: 746497

CALCULATED PROPERTIES

• Acid pKa: 16.279621
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.64017904
• LogD (pH = 7.4): 2.3400233
• Log P: 3.3744864
• Molar Refractivity: 77.8624 cm^3
• Polarizability: 31.50903 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds