2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]morpholin-2-yl}ethan-1-amine

• ChemBase ID: 442702
• Molecular Formular: C16H22ClN3O
• Molecular Mass: 307.81838
• Monoisotopic Mass: 307.14514002
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C16H22ClN3O/c1-11-13-3-2-4-14(17)16(13)19-15(11)10-20-7-8-21-12(9-20)5-6-18/h2-4,12,19H,5-10,18H2,1H3
• InChIKey: VQPASBIXGRFLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]morpholin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]morpholin-2-yl}ethanamine
• Synonyms: (2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]morpholin-2-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.67562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9199092
• LogD (pH = 7.4): -0.45166132
• Log P: 2.1551144
• Molar Refractivity: 86.9706 cm^3
• Polarizability: 35.088764 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -2.32
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 4