methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate

C17H14FN3O7 — CID 139497121

IUPACmethyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)no2)c2cc(F)ccc21
InChIInChI=1S/C17H14FN3O7/c1-25-13(22)7-27-8-21-6-11(10-5-9(18)3-4-12(10)21)14(23)16-19-15(20-28-16)17(24)26-2/h3-6H,7-8H2,1-2H3
InChIKeyIDVCVRXSJDUAKT-UHFFFAOYSA-N
MW391.31 g/mol
LogP1.33
Rot. Bonds7

About methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate

methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 139497121) has the molecular formula C17H14FN3O7 and a molecular weight of 391.31 g/mol. Its IUPAC name is methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID139497121
Molecular FormulaC17H14FN3O7
Molecular Weight391.31 g/mol
Exact Mass391.08
IUPAC Namemethyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCOC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)no2)c2cc(F)ccc21
InChIInChI=1S/C17H14FN3O7/c1-25-13(22)7-27-8-21-6-11(10-5-9(18)3-4-12(10)21)14(23)16-19-15(20-28-16)17(24)26-2/h3-6H,7-8H2,1-2H3
InChIKeyIDVCVRXSJDUAKT-UHFFFAOYSA-N
XLogP1.33
TPSA122.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate (CID 139497121) is methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate is COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)no2)c2cc(F)ccc21.
What is the InChIKey of methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is IDVCVRXSJDUAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O7/c1-25-13(22)7-27-8-21-6-11(10-5-9(18)3-4-12(10)21)14(23)16-19-15(20-28-16)17(24)26-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate?
methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 139497121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).