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

• ChemBase ID: 220575
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCc1c[nH]c3c1cccc3)C2
• Canonical SMILES: O=C(CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N5O2/c30-23(25-11-9-16-13-26-20-7-3-1-5-17(16)20)14-27-24(31)29-12-10-19-18-6-2-4-8-21(18)28-22(19)15-29/h1-8,13,26,28H,9-12,14-15H2,(H,25,30)(H,27,31)
• InChIKey: OSWFCCDQLURUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276485
• PubChem CID: 42506571

CALCULATED PROPERTIES

• Acid pKa: 14.813935
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.0969322
• LogD (pH = 7.4): 2.0969322
• Log P: 2.0969322
• Molar Refractivity: 119.9765 cm^3
• Polarizability: 47.904152 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds