ethyl 5,6-dimethoxy-3-[2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamido]-1H-indole-2-carboxylate

• ChemBase ID: 200230
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CN1c2c(CCC1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1CCCc3c1cccc3)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H27N3O5/c1-4-32-24(29)23-22(16-12-19(30-2)20(31-3)13-17(16)25-23)26-21(28)14-27-11-7-9-15-8-5-6-10-18(15)27/h5-6,8,10,12-13,25H,4,7,9,11,14H2,1-3H3,(H,26,28)
• InChIKey: VZKQRUIKSOTQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,6-dimethoxy-3-[2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamido]-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)acetamido]-5,6-dimethoxy-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164256140
• PubChem CID: 1757182

CALCULATED PROPERTIES

• Acid pKa: 10.810396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1917353
• LogD (pH = 7.4): 4.1915855
• Log P: 4.1917377
• Molar Refractivity: 123.4234 cm^3
• Polarizability: 47.175957 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds