2-[4-(1H-indole-4-carbonyl)piperazine-1-carbonyl]-1H-indole

• ChemBase ID: 220928
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCN(C(=O)c2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCN(CC1)C(=O)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H20N4O2/c27-21(17-5-3-7-19-16(17)8-9-23-19)25-10-12-26(13-11-25)22(28)20-14-15-4-1-2-6-18(15)24-20/h1-9,14,23-24H,10-13H2
• InChIKey: KODICLIBJBRYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-indole-4-carbonyl)piperazine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 2-[4-(1H-indole-4-carbonyl)piperazine-1-carbonyl]-1H-indole

Database IDs

• PubChem SID: 164276838
• PubChem CID: 42507024

CALCULATED PROPERTIES

• Acid pKa: 12.325701
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3169513
• LogD (pH = 7.4): 2.3169472
• Log P: 2.3169518
• Molar Refractivity: 107.9721 cm^3
• Polarizability: 42.66621 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds