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

• ChemBase ID: 220851
• Molecular Formular: C26H24N4O3
• Molecular Mass: 440.49376
• Monoisotopic Mass: 440.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1ccc(Oc3ccccc3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H24N4O3/c31-25(28-18-10-12-20(13-11-18)33-19-6-2-1-3-7-19)16-27-26(32)30-15-14-22-21-8-4-5-9-23(21)29-24(22)17-30/h1-13,29H,14-17H2,(H,27,32)(H,28,31)
• InChIKey: FKGWXTXCVYAVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276761
• PubChem CID: 42506924

CALCULATED PROPERTIES

• Acid pKa: 13.682596
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.5028915
• LogD (pH = 7.4): 3.5028913
• Log P: 3.5028915
• Molar Refractivity: 127.3216 cm^3
• Polarizability: 49.314922 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds