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

• ChemBase ID: 207230
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C14H13N3O2/c18-6-5-15-14(19)12-7-10-9-3-1-2-4-11(9)17-13(10)8-16-12/h1-4,7-8,17-18H,5-6H2,(H,15,19)
• InChIKey: IMQKBAGAPSFKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263140
• PubChem CID: 364145

CALCULATED PROPERTIES

• Acid pKa: 12.416369
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.64326274
• LogD (pH = 7.4): 0.64327407
• Log P: 0.64327794
• Molar Refractivity: 71.2107 cm^3
• Polarizability: 29.304888 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds