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

• ChemBase ID: 221069
• Molecular Formular: C28H32N4O2
• Molecular Mass: 456.57928
• Monoisotopic Mass: 456.25252628
• SMILES: N1(C(=O)CCCc2c[nH]c3c2cccc3)CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)CCCc1c[nH]c2c1cccc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H32N4O2/c33-27(13-5-7-21-19-29-25-11-3-1-9-23(21)25)31-15-17-32(18-16-31)28(34)14-6-8-22-20-30-26-12-4-2-10-24(22)26/h1-4,9-12,19-20,29-30H,5-8,13-18H2
• InChIKey: DUGHJQXKWJGOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276979
• PubChem CID: 42507192

CALCULATED PROPERTIES

• Acid pKa: 15.869898
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.135555
• LogD (pH = 7.4): 4.135556
• Log P: 4.135556
• Molar Refractivity: 134.6014 cm^3
• Polarizability: 54.173576 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds