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

• ChemBase ID: 220662
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCc1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-17-8-6-16(7-9-17)10-12-24-22(28)14-25-23(29)27-13-11-19-18-4-2-3-5-20(18)26-21(19)15-27/h2-9,26H,10-15H2,1H3,(H,24,28)(H,25,29)
• InChIKey: PUNSSVBBDRNOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276572
• PubChem CID: 42506676

CALCULATED PROPERTIES

• Acid pKa: 14.64856
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8404989
• LogD (pH = 7.4): 1.8404989
• Log P: 1.8404989
• Molar Refractivity: 115.3532 cm^3
• Polarizability: 45.1917 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds