2-(4-nitrobenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 187603
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H15N3O3/c22-18(12-5-7-13(8-6-12)21(23)24)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2
• InChIKey: JXTQDOIQMIBEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243513
• PubChem CID: 668628

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7656455
• LogD (pH = 7.4): 2.7656457
• Log P: 2.7656457
• Molar Refractivity: 91.2511 cm^3
• Polarizability: 34.59878 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds