4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid

• ChemBase ID: 620136
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C20H18ClN3O3/c21-13-6-7-15-14(10-13)17(12-4-2-1-3-5-12)18(23-15)19(25)24-9-8-22-16(11-24)20(26)27/h1-7,10,16,22-23H,8-9,11H2,(H,26,27)
• InChIKey: BFNCPXKDCJTJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 41.69771 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.6531605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.24233231
• LogD (pH = 7.4): 0.12382138
• Log P: 0.243446
• Molar Refractivity: 102.4201 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -5.24