5-chloro-2-(4-ethylpiperazine-1-carbonyl)-3-phenyl-1H-indole

• ChemBase ID: 317307
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C21H22ClN3O/c1-2-24-10-12-25(13-11-24)21(26)20-19(15-6-4-3-5-7-15)17-14-16(22)8-9-18(17)23-20/h3-9,14,23H,2,10-13H2,1H3
• InChIKey: LFKFHEATKVIYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-ethylpiperazine-1-carbonyl)-3-phenyl-1H-indole
• IUPAC Traditional name: 5-chloro-2-(4-ethylpiperazine-1-carbonyl)-3-phenyl-1H-indole
• Synonyms: 5-chloro-2-[(4-ethyl-1-piperazinyl)carbonyl]-3-phenyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.276725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9830434
• LogD (pH = 7.4): 3.5075653
• Log P: 3.745199
• Molar Refractivity: 106.6335 cm^3
• Polarizability: 43.081524 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.68
• LOG S: -4.17
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3