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

• ChemBase ID: 220620
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1ccc(cc1)C(C)C)C2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O2/c1-15(2)16-7-9-17(10-8-16)25-22(28)13-24-23(29)27-12-11-19-18-5-3-4-6-20(18)26-21(19)14-27/h3-10,15,26H,11-14H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: VZFJSBSORCHSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276530
• PubChem CID: 42506623

CALCULATED PROPERTIES

• Acid pKa: 13.647494
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.2476134
• LogD (pH = 7.4): 3.2476132
• Log P: 3.2476134
• Molar Refractivity: 115.2716 cm^3
• Polarizability: 44.43638 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