N-(2-methoxyethyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase ID: 220797
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCOC)C2
• Canonical SMILES: COCCNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H22N4O3/c1-24-9-7-18-16(22)10-19-17(23)21-8-6-13-12-4-2-3-5-14(12)20-15(13)11-21/h2-5,20H,6-11H2,1H3,(H,18,22)(H,19,23)
• InChIKey: NBBXJMGDXYIBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

Database IDs

• PubChem SID: 164276707
• PubChem CID: 42506858

CALCULATED PROPERTIES

• Acid pKa: 14.733545
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.06193968
• LogD (pH = 7.4): -0.06193969
• Log P: -0.06193967
• Molar Refractivity: 90.5659 cm^3
• Polarizability: 35.616425 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds