ethyl 6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate

• ChemBase ID: 73366
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: n1c2c3c(ccc2no1)n(OC)c(c3C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1c1nonc1cc2)OC
• InChI: InChI=1S/C13H13N3O4/c1-4-19-13(17)10-7(2)16(18-3)9-6-5-8-12(11(9)10)15-20-14-8/h5-6H,4H2,1-3H3
• InChIKey: CGKWSUXJYJABCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate
• IUPAC Traditional name: ethyl 6-methoxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate
• Synonyms: Ethyl 6-methoxy-7-methyl-6H[1,2,5]-oxadiazolo[3,4-e]indole-8-carboxylate

Database IDs

• MDL Number: MFCD00298522
• PubChem SID: 162038286
• PubChem CID: 703713

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6875324
• LogD (pH = 7.4): 1.6875324
• Log P: 1.6875324
• Molar Refractivity: 72.8025 cm^3
• Polarizability: 28.749985 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C

Safety Information

• Storage Warning: Irritant