2-(3-acetyl-1H-indol-1-yl)-N-[3-(1H-imidazol-1-yl)propyl]butanamide

• ChemBase ID: 742912
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCCCn1cncc1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C20H24N4O2/c1-3-18(20(26)22-9-6-11-23-12-10-21-14-23)24-13-17(15(2)25)16-7-4-5-8-19(16)24/h4-5,7-8,10,12-14,18H,3,6,9,11H2,1-2H3,(H,22,26)
• InChIKey: WXSJWOSGNFYRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)-N-[3-(1H-imidazol-1-yl)propyl]butanamide
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)-N-[3-(imidazol-1-yl)propyl]butanamide
• Synonyms: 2-(3-acetyl-1H-indol-1-yl)-N-[3-(1H-imidazol-1-yl)propyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2733853
• LogD (pH = 7.4): 1.7375561
• Log P: 1.8062215
• Molar Refractivity: 101.0713 cm^3
• Polarizability: 39.78254 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.79
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 8