[4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)morpholin-2-yl]methanamine

• ChemBase ID: 626942
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C20H20ClN3O2/c21-14-6-7-17-16(10-14)18(13-4-2-1-3-5-13)19(23-17)20(25)24-8-9-26-15(11-22)12-24/h1-7,10,15,23H,8-9,11-12,22H2
• InChIKey: OHIGQHBGAFCWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)morpholin-2-yl]methanamine
• IUPAC Traditional name: [4-(5-chloro-3-phenyl-1H-indole-2-carbonyl)morpholin-2-yl]methanamine
• Synonyms: ({4-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-2-morpholinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.273734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3306887
• LogD (pH = 7.4): 0.9502022
• Log P: 2.5855541
• Molar Refractivity: 102.5293 cm^3
• Polarizability: 41.898457 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -2.75
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 3