N-(2-hydroxyethyl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204892
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCO)C
• Canonical SMILES: OCCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C15H15N3O2/c1-9-14-11(10-4-2-3-5-12(10)18-14)8-13(17-9)15(20)16-6-7-19/h2-5,8,18-19H,6-7H2,1H3,(H,16,20)
• InChIKey: MNZGXZMNCWXYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164260802
• PubChem CID: 5575423

CALCULATED PROPERTIES

• Acid pKa: 12.917232
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7745662
• LogD (pH = 7.4): 0.7746459
• Log P: 0.77464813
• Molar Refractivity: 75.8022 cm^3
• Polarizability: 31.07034 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds