N-(2-methoxyethyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase ID: 221567
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H23N3O3/c1-24-11-9-19-17(22)6-7-18(23)21-10-8-16-14(12-21)13-4-2-3-5-15(13)20-16/h2-5,20H,6-12H2,1H3,(H,19,22)
• InChIKey: AATUBAUXDJNATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

Database IDs

• PubChem SID: 164277477
• PubChem CID: 29147685

CALCULATED PROPERTIES

• Acid pKa: 15.282974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1661076
• LogD (pH = 7.4): 0.16610776
• Log P: 0.16610777
• Molar Refractivity: 91.9116 cm^3
• Polarizability: 36.31799 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds