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

• ChemBase ID: 186874
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2c([N+](=O)[O-])cccc2)C1
• Canonical SMILES: O=C(c1ccccc1[N+](=O)[O-])N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H15N3O3/c22-18(13-6-2-4-8-17(13)21(23)24)20-10-9-16-14(11-20)12-5-1-3-7-15(12)19-16/h1-8,19H,9-11H2
• InChIKey: YTYUJYLXKGZIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242784
• PubChem CID: 685889

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7656457
• LogD (pH = 7.4): 2.7656457
• Log P: 2.7656457
• Molar Refractivity: 91.2511 cm^3
• Polarizability: 34.6024 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers (4:3)
• Classification: Derivatives & analogs of Natural Compounds