2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 217027
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCn1cc(C(=O)NCC(=O)NCCc2c[nH]c3c2cccc3)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C25H24N4O5/c1-2-29-13-18(24(31)17-9-21-22(10-20(17)29)34-14-33-21)25(32)28-12-23(30)26-8-7-15-11-27-19-6-4-3-5-16(15)19/h3-6,9-11,13,27H,2,7-8,12,14H2,1H3,(H,26,30)(H,28,32)
• InChIKey: QQCIZMZNYRXPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164272937
• PubChem CID: 16407167

CALCULATED PROPERTIES

• Acid pKa: 12.3179455
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7764931
• LogD (pH = 7.4): 1.7764888
• Log P: 1.7764934
• Molar Refractivity: 125.8198 cm^3
• Polarizability: 48.642223 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds