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

• ChemBase ID: 220960
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: C(=O)(c1c2c([nH]cc2)ccc1)N1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccc2c1cc[nH]2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O2/c29-23(9-8-17-16-26-21-6-2-1-4-18(17)21)27-12-14-28(15-13-27)24(30)20-5-3-7-22-19(20)10-11-25-22/h1-7,10-11,16,25-26H,8-9,12-15H2
• InChIKey: HQQQAEIXECEKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276870
• PubChem CID: 42507066

CALCULATED PROPERTIES

• Acid pKa: 14.993568
• 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: 46.57144 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