4-(1H-indol-3-yl)-1-{4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl}butan-1-one

• ChemBase ID: 221027
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O2/c31-25(11-5-6-19-17-27-23-9-3-1-7-21(19)23)29-12-14-30(15-13-29)26(32)16-20-18-28-24-10-4-2-8-22(20)24/h1-4,7-10,17-18,27-28H,5-6,11-16H2
• InChIKey: XNAYFFAVIBCZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-1-{4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl}butan-1-one
• IUPAC Traditional name: 4-(1H-indol-3-yl)-1-{4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl}butan-1-one

Database IDs

• PubChem SID: 164276937
• PubChem CID: 42507145

CALCULATED PROPERTIES

• Acid pKa: 15.809666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.246418
• LogD (pH = 7.4): 3.2464187
• Log P: 3.2464187
• Molar Refractivity: 125.3994 cm^3
• Polarizability: 50.480057 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds