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

• ChemBase ID: 220608
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NC1CC1)C2
• Canonical SMILES: O=C(NC1CC1)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H20N4O2/c22-16(19-11-5-6-11)9-18-17(23)21-8-7-13-12-3-1-2-4-14(12)20-15(13)10-21/h1-4,11,20H,5-10H2,(H,18,23)(H,19,22)
• InChIKey: NRFPMZJRVOAXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276518
• PubChem CID: 42506608

CALCULATED PROPERTIES

• Acid pKa: 14.735322
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.45060036
• LogD (pH = 7.4): 0.45060036
• Log P: 0.4506004
• Molar Refractivity: 86.7336 cm^3
• Polarizability: 34.19147 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