N-[2-(1H-imidazol-4-yl)ethyl]-4-[1-(propan-2-yl)-1H-indol-3-yl]butanamide

• ChemBase ID: 226570
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NCCc1nc[nH]c1)C(C)C
• Canonical SMILES: O=C(NCCc1c[nH]cn1)CCCc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C20H26N4O/c1-15(2)24-13-16(18-7-3-4-8-19(18)24)6-5-9-20(25)22-11-10-17-12-21-14-23-17/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: HDCFBYPAHWDOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-4-[1-(propan-2-yl)-1H-indol-3-yl]butanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-4-(1-isopropylindol-3-yl)butanamide

Database IDs

• PubChem SID: 164282480
• PubChem CID: 71753732

CALCULATED PROPERTIES

• Acid pKa: 13.1013775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1480732
• LogD (pH = 7.4): 2.8851469
• Log P: 2.9371736
• Molar Refractivity: 100.1817 cm^3
• Polarizability: 39.661446 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds