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

• ChemBase ID: 227308
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1(cc(c2c1cccc2)CC(=O)NCCc1nc[nH]c1)C(C)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H22N4O/c1-13(2)22-11-14(16-5-3-4-6-17(16)22)9-18(23)20-8-7-15-10-19-12-21-15/h3-6,10-13H,7-9H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: SFZZQMZULQZEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283218
• PubChem CID: 71754437

CALCULATED PROPERTIES

• Acid pKa: 13.101133
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2589363
• LogD (pH = 7.4): 1.9960095
• Log P: 2.0480363
• Molar Refractivity: 90.9797 cm^3
• Polarizability: 35.969738 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds