2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 218123
• Molecular Formular: C26H26N4O6
• Molecular Mass: 490.50784
• Monoisotopic Mass: 490.18523457
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CNC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C26H26N4O6/c1-3-30-13-19(25(32)18-9-22-23(10-21(18)30)36-14-35-22)26(33)29-12-24(31)27-7-6-15-11-28-20-8-16(34-2)4-5-17(15)20/h4-5,8-11,13,28H,3,6-7,12,14H2,1-2H3,(H,27,31)(H,29,33)
• InChIKey: FCFIBFOSGLSRQI-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-(6-methoxy-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-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164274033
• PubChem CID: 16408101

CALCULATED PROPERTIES

• Acid pKa: 12.225407
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6188219
• LogD (pH = 7.4): 1.6188164
• Log P: 1.6188221
• Molar Refractivity: 132.283 cm^3
• Polarizability: 51.171467 Å^3
• Polar Surface Area: 121.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds