N-benzyl-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide

• ChemBase ID: 221538
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-29-17-7-8-20-18(13-17)19-15-26(12-11-21(19)25-20)23(28)10-9-22(27)24-14-16-5-3-2-4-6-16/h2-8,13,25H,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: PSBLMRRSJSLXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide
• IUPAC Traditional name: N-benzyl-4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide

Database IDs

• PubChem SID: 164277448
• PubChem CID: 29147599

CALCULATED PROPERTIES

• Acid pKa: 15.367003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7798849
• LogD (pH = 7.4): 1.7798852
• Log P: 1.7798852
• Molar Refractivity: 111.9439 cm^3
• Polarizability: 44.058388 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds