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

• ChemBase ID: 190790
• Molecular Formular: C15H14N2O5
• Molecular Mass: 302.28206
• Monoisotopic Mass: 302.09027156
• SMILES: c1(c(NC(=O)C2=COCCO2)c2c([nH]1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)C1=COCCO1)cccc2
• InChI: InChI=1S/C15H14N2O5/c1-20-15(19)13-12(9-4-2-3-5-10(9)16-13)17-14(18)11-8-21-6-7-22-11/h2-5,8,16H,6-7H2,1H3,(H,17,18)
• InChIKey: MQTKLXDIFXXERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246700
• PubChem CID: 905521

CALCULATED PROPERTIES

• Acid pKa: 10.273665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5845423
• LogD (pH = 7.4): 1.5840156
• Log P: 1.584549
• Molar Refractivity: 80.0365 cm^3
• Polarizability: 30.808535 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds