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

• ChemBase ID: 221818
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C24H26N4O4/c1-15(29)25-16-4-3-5-17(12-16)26-23(30)8-9-24(31)28-11-10-22-20(14-28)19-13-18(32-2)6-7-21(19)27-22/h3-7,12-13,27H,8-11,14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: NHGVBQUGXGMBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277728
• PubChem CID: 29148349

CALCULATED PROPERTIES

• Acid pKa: 13.666179
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3106908
• LogD (pH = 7.4): 1.3106906
• Log P: 1.3106909
• Molar Refractivity: 123.7527 cm^3
• Polarizability: 47.08148 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds