4-(1H-indol-3-yl)-1-[4-(1H-indole-4-carbonyl)piperazin-1-yl]butan-1-one

• ChemBase ID: 221306
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: C(=O)(c1c2c([nH]cc2)ccc1)N1CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccc2c1cc[nH]2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O2/c30-24(10-3-5-18-17-27-22-8-2-1-6-19(18)22)28-13-15-29(16-14-28)25(31)21-7-4-9-23-20(21)11-12-26-23/h1-2,4,6-9,11-12,17,26-27H,3,5,10,13-16H2
• InChIKey: YBMAWFOZFSHYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-1-[4-(1H-indole-4-carbonyl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-indol-3-yl)-1-[4-(1H-indole-4-carbonyl)piperazin-1-yl]butan-1-one

Database IDs

• PubChem SID: 164277216
• PubChem CID: 42507463

CALCULATED PROPERTIES

• Acid pKa: 14.993948
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2662523
• LogD (pH = 7.4): 3.2662532
• Log P: 3.2662532
• Molar Refractivity: 121.348 cm^3
• Polarizability: 48.417458 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds