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

• ChemBase ID: 204721
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c1-26-15-8-6-14(7-9-15)10-11-22-21(25)19-12-17-16-4-2-3-5-18(16)24-20(17)13-23-19/h2-9,12-13,24H,10-11H2,1H3,(H,22,25)
• InChIKey: WIEWTKCSNRTLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260631
• PubChem CID: 1770151

CALCULATED PROPERTIES

• Acid pKa: 12.417956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1888278
• LogD (pH = 7.4): 3.1888392
• Log P: 3.188843
• Molar Refractivity: 100.7492 cm^3
• Polarizability: 40.840485 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds