4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 221860
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1nccs1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)Nc1nccs1
• InChI: InChI=1S/C19H20N4O3S/c1-26-12-2-3-15-13(10-12)14-11-23(8-6-16(14)21-15)18(25)5-4-17(24)22-19-20-7-9-27-19/h2-3,7,9-10,21H,4-6,8,11H2,1H3,(H,20,22,24)
• InChIKey: DZHVUEMXIDQXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-(1,3-thiazol-2-yl)butanamide
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-(1,3-thiazol-2-yl)butanamide

Database IDs

• PubChem SID: 164277770
• PubChem CID: 29148450

CALCULATED PROPERTIES

• Acid pKa: 10.777554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4160199
• LogD (pH = 7.4): 1.4158503
• Log P: 1.4160233
• Molar Refractivity: 103.5714 cm^3
• Polarizability: 40.004185 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds