4-(1H-indol-3-yl)-1-[4-(1H-indole-5-carbonyl)piperazin-1-yl]butan-1-one

• ChemBase ID: 220718
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: C(=O)(N1CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O2/c30-24(7-3-4-20-17-27-23-6-2-1-5-21(20)23)28-12-14-29(15-13-28)25(31)19-8-9-22-18(16-19)10-11-26-22/h1-2,5-6,8-11,16-17,26-27H,3-4,7,12-15H2
• InChIKey: BHJLHLYSIAXRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-1-[4-(1H-indole-5-carbonyl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-indol-3-yl)-1-[4-(1H-indole-5-carbonyl)piperazin-1-yl]butan-1-one

Database IDs

• PubChem SID: 164276628
• PubChem CID: 42506742

CALCULATED PROPERTIES

• Acid pKa: 15.723845
• 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: 48.4125 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