N-[4-(2,5-dioxo-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidin-1-yl)phenyl]acetamide

• ChemBase ID: 219717
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H22N4O3/c1-14(28)24-15-6-8-16(9-7-15)27-22(29)12-21(23(27)30)26-11-10-20-18(13-26)17-4-2-3-5-19(17)25-20/h2-9,21,25H,10-13H2,1H3,(H,24,28)
• InChIKey: FLBMJUNHENUBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275627
• PubChem CID: 16409610

CALCULATED PROPERTIES

• Acid pKa: 13.644125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2105889
• LogD (pH = 7.4): 1.6635805
• Log P: 1.6738846
• Molar Refractivity: 113.8803 cm^3
• Polarizability: 44.14111 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds