3-({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]propanamide

• ChemBase ID: 218134
• Molecular Formular: C27H28N4O6
• Molecular Mass: 504.53442
• Monoisotopic Mass: 504.20088464
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCNC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C27H28N4O6/c1-3-31-14-20(26(33)19-11-23-24(12-22(19)31)37-15-36-23)27(34)29-9-7-25(32)28-8-6-16-13-30-21-10-17(35-2)4-5-18(16)21/h4-5,10-14,30H,3,6-9,15H2,1-2H3,(H,28,32)(H,29,34)
• InChIKey: HMRPDFITXWJGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({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]propanamide
• IUPAC Traditional name: 3-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164274044
• PubChem CID: 16408112

CALCULATED PROPERTIES

• Acid pKa: 14.641704
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.8558338
• LogD (pH = 7.4): 1.8558348
• Log P: 1.8558348
• Molar Refractivity: 136.9824 cm^3
• Polarizability: 53.008923 Å^3
• Polar Surface Area: 121.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds