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

• ChemBase ID: 206606
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCO)c1c(C)cccc1
• Canonical SMILES: OCCNC(=O)c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c1-13-6-2-3-7-14(13)19-20-16(15-8-4-5-9-17(15)23-20)12-18(24-19)21(26)22-10-11-25/h2-9,12,23,25H,10-11H2,1H3,(H,22,26)
• InChIKey: ICXJQQUSGRQJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262516
• PubChem CID: 5576336

CALCULATED PROPERTIES

• Acid pKa: 12.381367
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.189772
• LogD (pH = 7.4): 3.189771
• Log P: 3.189775
• Molar Refractivity: 101.0161 cm^3
• Polarizability: 42.1227 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds