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

• ChemBase ID: 221039
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: C(=O)(N1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O2/c29-23(8-6-19-16-26-22-4-2-1-3-20(19)22)27-11-13-28(14-12-27)24(30)18-5-7-21-17(15-18)9-10-25-21/h1-5,7,9-10,15-16,25-26H,6,8,11-14H2
• InChIKey: WRKAEQBXIVGIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276949
• PubChem CID: 42507161

CALCULATED PROPERTIES

• Acid pKa: 15.721807
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.821684
• LogD (pH = 7.4): 2.8216846
• Log P: 2.8216846
• Molar Refractivity: 116.747 cm^3
• Polarizability: 46.566486 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds