ethyl 3-(5,6-dihydro-1,4-dioxine-2-amido)-5-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 190856
• Molecular Formular: C17H18N2O6
• Molecular Mass: 346.33462
• Monoisotopic Mass: 346.11648631
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)C1=COCCO1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)C1=COCCO1)cc(cc2)OC
• InChI: InChI=1S/C17H18N2O6/c1-3-24-17(21)15-14(19-16(20)13-9-23-6-7-25-13)11-8-10(22-2)4-5-12(11)18-15/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,19,20)
• InChIKey: SLNYJHSZYPMONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(5,6-dihydro-1,4-dioxine-2-amido)-5-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-(5,6-dihydro-1,4-dioxine-2-amido)-5-methoxy-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164246766
• PubChem CID: 905529

CALCULATED PROPERTIES

• Acid pKa: 10.461544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7836813
• LogD (pH = 7.4): 1.7833374
• Log P: 1.7836857
• Molar Refractivity: 91.2483 cm^3
• Polarizability: 35.18095 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds