methyl 1-(pyridin-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 190163
• Molecular Formular: C18H13N3O2
• Molecular Mass: 303.31472
• Monoisotopic Mass: 303.10077667
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(c2cccnc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H13N3O2/c1-23-18(22)15-9-13-12-6-2-3-7-14(12)20-17(13)16(21-15)11-5-4-8-19-10-11/h2-10,20H,1H3
• InChIKey: GOCFFZAAGAYLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(pyridin-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl 1-(pyridin-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164246073
• PubChem CID: 5416672

CALCULATED PROPERTIES

• Acid pKa: 11.829369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8585684
• LogD (pH = 7.4): 2.8776789
• Log P: 2.8779438
• Molar Refractivity: 85.5759 cm^3
• Polarizability: 36.747326 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds