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

• ChemBase ID: 221655
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H26N4O4/c1-15(29)25-16-3-5-17(6-4-16)26-23(30)9-10-24(31)28-12-11-22-20(14-28)19-13-18(32-2)7-8-21(19)27-22/h3-8,13,27H,9-12,14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: QMPBHLBUAUDERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277565
• PubChem CID: 29147914

CALCULATED PROPERTIES

• Acid pKa: 14.096113
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3106908
• LogD (pH = 7.4): 1.3106908
• Log P: 1.3106909
• Molar Refractivity: 123.7527 cm^3
• Polarizability: 47.08099 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