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

• ChemBase ID: 184528
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc([N+](=O)[O-])ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cccc(c2)[N+](=O)[O-])c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H15N3O4/c22-18(23)15-9-13-12-6-1-2-7-14(12)19-17(13)16(20-15)10-4-3-5-11(8-10)21(24)25/h1-8,15-16,19-20H,9H2,(H,22,23)
• InChIKey: CYXGKHWORVZUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240438
• PubChem CID: 3099488

CALCULATED PROPERTIES

• Acid pKa: 1.1941961
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5365824
• LogD (pH = 7.4): 0.44609728
• Log P: 0.53744185
• Molar Refractivity: 91.017 cm^3
• Polarizability: 35.643944 Å^3
• Polar Surface Area: 110.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds