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

• ChemBase ID: 220987
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCC=C)C2
• Canonical SMILES: C=CCNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H20N4O2/c1-2-8-18-16(22)10-19-17(23)21-9-7-13-12-5-3-4-6-14(12)20-15(13)11-21/h2-6,20H,1,7-11H2,(H,18,22)(H,19,23)
• InChIKey: VKEFZLYJIPMCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276897
• PubChem CID: 42507098

CALCULATED PROPERTIES

• Acid pKa: 14.781741
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.71628565
• LogD (pH = 7.4): 0.71628565
• Log P: 0.71628565
• Molar Refractivity: 88.6851 cm^3
• Polarizability: 34.679718 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds