methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C76H70F3N9O22S4 — CID 158725522

IUPACmethyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(C)(C)C)c3cc(F)ccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H20FN3O5S.C20H19FN2O5S.C18H15FN2O6S.C18H16N2O6S/c1-10(2)16(22)20(27)29-9-24-7-13(12-5-4-11(21)6-15(12)24)17(25)18-23-14(8-30-18)19(26)28-3;1-20(2,3)19(26)28-10-23-8-13(12-6-5-11(21)7-15(12)23)16(24)17-22-14(9-29-17)18(25)27-4;1-25-15(22)7-27-9-21-6-12(11-4-3-10(19)5-14(11)21)16(23)17-20-13(8-28-17)18(24)26-2;1-24-15(21)8-26-10-20-7-12(11-5-3-4-6-14(11)20)16(22)17-19-13(9-27-17)18(23)25-2/h4-8,10,16H,9,22H2,1-3H3;5-9H,10H2,1-4H3;3-6,8H,7,9H2,1-2H3;3-7,9H,8,10H2,1-2H3
InChIKeyIKLJFAVFTWDLBS-UHFFFAOYSA-N
MW1646.70 g/mol
LogP11.20
Rot. Bonds26

About methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 158725522) has the molecular formula C76H70F3N9O22S4 and a molecular weight of 1646.70 g/mol. Its IUPAC name is methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID158725522
Molecular FormulaC76H70F3N9O22S4
Molecular Weight1646.70 g/mol
Exact Mass1645.35
IUPAC Namemethyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(C)(C)C)c3cc(F)ccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H20FN3O5S.C20H19FN2O5S.C18H15FN2O6S.C18H16N2O6S/c1-10(2)16(22)20(27)29-9-24-7-13(12-5-4-11(21)6-15(12)24)17(25)18-23-14(8-30-18)19(26)28-3;1-20(2,3)19(26)28-10-23-8-13(12-6-5-11(21)7-15(12)23)16(24)17-22-14(9-29-17)18(25)27-4;1-25-15(22)7-27-9-21-6-12(11-4-3-10(19)5-14(11)21)16(23)17-20-13(8-28-17)18(24)26-2;1-24-15(21)8-26-10-20-7-12(11-5-3-4-6-14(11)20)16(22)17-19-13(9-27-17)18(23)25-2/h4-8,10,16H,9,22H2,1-3H3;5-9H,10H2,1-4H3;3-6,8H,7,9H2,1-2H3;3-7,9H,8,10H2,1-2H3
InChIKeyIKLJFAVFTWDLBS-UHFFFAOYSA-N
XLogP11.20
TPSA394.44 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.70
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 158725522) is methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(C)(C)C)c3cc(F)ccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3cc(F)ccc23)n1.
What is the InChIKey of methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IKLJFAVFTWDLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S.C20H19FN2O5S.C18H15FN2O6S.C18H16N2O6S/c1-10(2)16(22)20(27)29-9-24-7-13(12-5-4-11(21)6-15(12)24)17(25)18-23-14(8-30-18)19(26)28-3;1-20(2,3)19(26)28-10-23-8-13(12-6-5-11(21)7-15(12)23)16(24)17-22-14(9-29-17)18(25)27-4;1-25-15(22)7-27-9-21-6-12(11-4-3-10(19)5-14(11)21)16(23)17-20-13(8-28-17)18(24)26-2;1-24-15(21)8-26-10-20-7-12(11-5-3-4-6-14(11)20)16(22)17-19-13(9-27-17)18(23)25-2/h4-8,10,16H,9,22H2,1-3H3;5-9H,10H2,1-4H3;3-6,8H,7,9H2,1-2H3;3-7,9H,8,10H2,1-2H3.
What are the key properties of methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 1646.70 g/mol, XLogP of 11.20, 26 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158725522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).