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

• ChemBase ID: 220754
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NC(C)C)C2
• Canonical SMILES: CC(NC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C17H22N4O2/c1-11(2)19-16(22)9-18-17(23)21-8-7-13-12-5-3-4-6-14(12)20-15(13)10-21/h3-6,11,20H,7-10H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: MSOONEMLYFEONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276664
• PubChem CID: 42506797

CALCULATED PROPERTIES

• Acid pKa: 14.818583
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7584188
• LogD (pH = 7.4): 0.7584188
• Log P: 0.7584188
• Molar Refractivity: 88.6898 cm^3
• Polarizability: 34.9203 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds