1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase ID: 861253
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)CC1NCCOC1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CC1COCCN1
• InChI: InChI=1S/C17H20ClN3O2/c18-11-1-2-15-13(7-11)14-9-21(5-3-16(14)20-15)17(22)8-12-10-23-6-4-19-12/h1-2,7,12,19-20H,3-6,8-10H2
• InChIKey: NMJJRMMCFVKBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(morpholin-3-yl)ethanone
• Synonyms: 8-chloro-2-(3-morpholinylacetyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1263598
• LogD (pH = 7.4): 0.5901525
• Log P: 1.1622616
• Molar Refractivity: 89.6391 cm^3
• Polarizability: 35.93107 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.68
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2