ethyl 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate

• ChemBase ID: 186694
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C14H16N2O2/c1-2-18-14(17)16-8-7-13-11(9-16)10-5-3-4-6-12(10)15-13/h3-6,15H,2,7-9H2,1H3
• InChIKey: AKPNWVKYAAVIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
• IUPAC Traditional name: ethyl 1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate

Database IDs

• PubChem SID: 164242604
• PubChem CID: 1756750

CALCULATED PROPERTIES

• Acid pKa: 15.51319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9475862
• LogD (pH = 7.4): 1.9475862
• Log P: 1.9475862
• Molar Refractivity: 69.6281 cm^3
• Polarizability: 27.749348 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds