1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase ID: 223922
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: c1([nH]c2c(c1)c(ccc2OC)OC)C(=O)N1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C25H26N4O4/c1-32-21-7-8-22(33-2)24-18(21)14-20(27-24)25(31)29-11-9-28(10-12-29)23(30)13-16-15-26-19-6-4-3-5-17(16)19/h3-8,14-15,26-27H,9-13H2,1-2H3
• InChIKey: IMVIBCVLXAHRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164279832
• PubChem CID: 49652592

CALCULATED PROPERTIES

• Acid pKa: 11.635684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9817741
• LogD (pH = 7.4): 1.9817524
• Log P: 1.9817746
• Molar Refractivity: 124.9499 cm^3
• Polarizability: 49.7378 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds