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

• ChemBase ID: 219526
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H21N3O4/c1-14(27)30-16-8-6-15(7-9-16)26-22(28)12-21(23(26)29)25-11-10-20-18(13-25)17-4-2-3-5-19(17)24-20/h2-9,21,24H,10-13H2,1H3
• InChIKey: TVAWJIIBDOZLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275436
• PubChem CID: 16409428

CALCULATED PROPERTIES

• Acid pKa: 13.783379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5831949
• LogD (pH = 7.4): 2.03324
• Log P: 2.0434353
• Molar Refractivity: 110.1497 cm^3
• Polarizability: 43.68728 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds