4-(4-benzylpiperazin-1-yl)-1H-indole dihydrochloride

• ChemBase ID: 101899
• Molecular Formular: C19H23Cl2N3
• Molecular Mass: 364.31202
• Monoisotopic Mass: 363.12690311
• SMILES: c12c(N3CCN(Cc4ccccc4)CC3)cccc1[nH]cc2.Cl.Cl
• Canonical SMILES: c1ccc(cc1)CN1CCN(CC1)c1cccc2c1cc[nH]2.Cl.Cl
• InChI: InChI=1S/C19H21N3.2ClH/c1-2-5-16(6-3-1)15-21-11-13-22(14-12-21)19-8-4-7-18-17(19)9-10-20-18;;/h1-10,20H,11-15H2;2*1H
• InChIKey: DQDHEUNJHGVKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-1H-indole dihydrochloride
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-1H-indole dihydrochloride
• Synonyms: 4-(4-benzylpiperazino)-1H-indole dihydrochloride monohydrate

Database IDs

• CAS Number: 309755-88-2
• MDL Number: MFCD04111412
• PubChem SID: 162088409
• PubChem CID: 21039627

CALCULATED PROPERTIES

• Acid pKa: 17.640545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0855244
• LogD (pH = 7.4): 2.8593664
• Log P: 3.7516444
• Molar Refractivity: 92.2358 cm^3
• Polarizability: 36.38662 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%