N-[4-(3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,5-dioxopyrrolidin-1-yl)phenyl]acetamide

• ChemBase ID: 222511
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H24N4O4/c1-14(29)25-15-3-5-16(6-4-15)28-23(30)12-22(24(28)31)27-10-9-18-19-11-17(32-2)7-8-20(19)26-21(18)13-27/h3-8,11,22,26H,9-10,12-13H2,1-2H3,(H,25,29)
• InChIKey: GFHFWGFKMHTSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,5-dioxopyrrolidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,5-dioxopyrrolidin-1-yl)phenyl]acetamide

Database IDs

• PubChem SID: 164278421
• PubChem CID: 42649026

CALCULATED PROPERTIES

• Acid pKa: 13.645223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4590071
• LogD (pH = 7.4): 1.7398496
• Log P: 1.7449149
• Molar Refractivity: 120.2331 cm^3
• Polarizability: 46.660275 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds