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

• ChemBase ID: 187960
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCSCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCSCC1
• InChI: InChI=1S/C17H21N3OS/c21-17(12-19-7-9-22-10-8-19)20-6-5-16-14(11-20)13-3-1-2-4-15(13)18-16/h1-4,18H,5-12H2
• InChIKey: HCAUWAARFSATAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(thiomorpholin-4-yl)ethanone

Database IDs

• PubChem SID: 164243870
• PubChem CID: 933640

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31631413
• LogD (pH = 7.4): 1.0691458
• Log P: 1.2241443
• Molar Refractivity: 92.045 cm^3
• Polarizability: 36.456966 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds