1-{6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethan-1-one

• ChemBase ID: 73821
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: o1nc2c(n1)c1c(n(c(c1C(=O)C)C)OC)cc2
• Canonical SMILES: COn1c(C)c(c2c1ccc1c2non1)C(=O)C
• InChI: InChI=1S/C12H11N3O3/c1-6-10(7(2)16)11-9(15(6)17-3)5-4-8-12(11)14-18-13-8/h4-5H,1-3H3
• InChIKey: LLPFLKKMWXCXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-methoxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethanone
• Synonyms: 1-(6-Methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl)ethan-1-one; 1-(6-Methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl)-1-oxoethane; 8-Acetyl-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole

Database IDs

• MDL Number: MFCD00168586
• PubChem SID: 162038740
• PubChem CID: 657659

CALCULATED PROPERTIES

• Acid pKa: 15.382401
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.884895
• LogD (pH = 7.4): 0.884895
• Log P: 0.884895
• Molar Refractivity: 66.4314 cm^3
• Polarizability: 26.211742 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

Safety Information

• Storage Warning: Irritant