5-chloro-N-(2-oxopiperidin-3-yl)-3-phenyl-1H-indole-2-carboxamide

• ChemBase ID: 654159
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C20H18ClN3O2/c21-13-8-9-15-14(11-13)17(12-5-2-1-3-6-12)18(23-15)20(26)24-16-7-4-10-22-19(16)25/h1-3,5-6,8-9,11,16,23H,4,7,10H2,(H,22,25)(H,24,26)
• InChIKey: LVRBOYWITBKGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(2-oxopiperidin-3-yl)-3-phenyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-(2-oxopiperidin-3-yl)-3-phenyl-1H-indole-2-carboxamide
• Synonyms: 5-chloro-N-(2-oxo-3-piperidinyl)-3-phenyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.283038
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.8300657
• LogD (pH = 7.4): 2.830061
• Log P: 2.8300657
• Molar Refractivity: 101.0279 cm^3
• Polarizability: 40.877018 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.51
• LOG S: -4.03
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3