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

• ChemBase ID: 187547
• Molecular Formular: C23H19N3O2
• Molecular Mass: 369.41586
• Monoisotopic Mass: 369.14772686
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc([N+](=O)[O-])cc1)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C23H19N3O2/c27-26(28)17-12-10-16(11-13-17)22-23-19(18-8-4-5-9-20(18)24-23)14-21(25-22)15-6-2-1-3-7-15/h1-13,21-22,24-25H,14H2
• InChIKey: VKOFOVYBHNSALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243457
• PubChem CID: 3727252

CALCULATED PROPERTIES

• Acid pKa: 16.192526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1667466
• LogD (pH = 7.4): 4.7729473
• Log P: 5.098711
• Molar Refractivity: 109.4699 cm^3
• Polarizability: 42.848724 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds