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

• ChemBase ID: 221328
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCCc1sccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NCCc1cccs1
• InChI: InChI=1S/C22H25N3O3S/c1-28-15-4-5-19-17(13-15)18-14-25(11-9-20(18)24-19)22(27)7-6-21(26)23-10-8-16-3-2-12-29-16/h2-5,12-13,24H,6-11,14H2,1H3,(H,23,26)
• InChIKey: IAKBKGWMKZUHAD-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-[2-(thiophen-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-[2-(thiophen-2-yl)ethyl]butanamide

Database IDs

• PubChem SID: 164277238
• PubChem CID: 29147086

CALCULATED PROPERTIES

• Acid pKa: 15.386678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9814276
• LogD (pH = 7.4): 1.9814277
• Log P: 1.9814277
• Molar Refractivity: 113.6992 cm^3
• Polarizability: 44.5464 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds