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

• ChemBase ID: 184656
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c([N+](=O)[O-])cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2c3ccccc3[nH]c2C(N1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H15N3O4/c22-18(23)14-9-12-10-5-1-3-7-13(10)19-17(12)16(20-14)11-6-2-4-8-15(11)21(24)25/h1-8,14,16,19-20H,9H2,(H,22,23)
• InChIKey: ZKQJJSPFSANANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240566
• PubChem CID: 2829102

CALCULATED PROPERTIES

• Acid pKa: 1.2061605
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5400447
• LogD (pH = 7.4): 0.3820371
• Log P: 0.5419444
• Molar Refractivity: 91.017 cm^3
• Polarizability: 35.644352 Å^3
• Polar Surface Area: 110.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Rare Derivatives of Natural Compounds