2-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxy)acetamide

• ChemBase ID: 190007
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(OCC(=O)N)cc1)cccc3
• Canonical SMILES: NC(=O)COc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H19N3O2/c20-17(23)11-24-13-7-5-12(6-8-13)18-19-15(9-10-21-18)14-3-1-2-4-16(14)22-19/h1-8,18,21-22H,9-11H2,(H2,20,23)
• InChIKey: VVPKIDKNTAMBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxy)acetamide
• IUPAC Traditional name: 2-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxy)acetamide

Database IDs

• PubChem SID: 164245917
• PubChem CID: 3743040

CALCULATED PROPERTIES

• Acid pKa: 15.241894
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7749446
• LogD (pH = 7.4): 0.9430265
• Log P: 1.8878559
• Molar Refractivity: 92.2324 cm^3
• Polarizability: 36.946697 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds