methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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

C60H57F3N6O21S3 — CID 157307842

IUPACmethyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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
SMILESCCOC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.COCCOCCOCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21
InChIInChI=1S/C24H27FN2O9S.2C18H15FN2O6S/c1-31-5-6-33-7-8-34-9-10-35-13-21(28)36-15-27-12-18(17-4-3-16(25)11-20(17)27)22(29)23-26-19(14-37-23)24(30)32-2;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;1-3-26-18(24)27-9-21-7-12(11-5-4-10(19)6-14(11)21)15(22)16-20-13(8-28-16)17(23)25-2/h3-4,11-12,14H,5-10,13,15H2,1-2H3;3-6,8H,7,9H2,1-2H3;4-8H,3,9H2,1-2H3
InChIKeyBCRRSSPQYALHQB-UHFFFAOYSA-N
MW1351.33 g/mol
LogP8.24
Rot. Bonds29

About methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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 (PubChem CID 157307842) has the molecular formula C60H57F3N6O21S3 and a molecular weight of 1351.33 g/mol. Its IUPAC name is methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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.

Molecular Properties

Compound Namemethyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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
PubChem CID157307842
Molecular FormulaC60H57F3N6O21S3
Molecular Weight1351.33 g/mol
Exact Mass1350.27
IUPAC Namemethyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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
SMILESCCOC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.COCCOCCOCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21
InChIInChI=1S/C24H27FN2O9S.2C18H15FN2O6S/c1-31-5-6-33-7-8-34-9-10-35-13-21(28)36-15-27-12-18(17-4-3-16(25)11-20(17)27)22(29)23-26-19(14-37-23)24(30)32-2;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;1-3-26-18(24)27-9-21-7-12(11-5-4-10(19)6-14(11)21)15(22)16-20-13(8-28-16)17(23)25-2/h3-4,11-12,14H,5-10,13,15H2,1-2H3;3-6,8H,7,9H2,1-2H3;4-8H,3,9H2,1-2H3
InChIKeyBCRRSSPQYALHQB-UHFFFAOYSA-N
XLogP8.24
TPSA317.85 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.33
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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?
The IUPAC name of methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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 (CID 157307842) is methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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.
What is the SMILES notation for methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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?
The canonical SMILES for methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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 is CCOC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.COCCOCCOCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.
What is the InChIKey of methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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?
The InChIKey is BCRRSSPQYALHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O9S.2C18H15FN2O6S/c1-31-5-6-33-7-8-34-9-10-35-13-21(28)36-15-27-12-18(17-4-3-16(25)11-20(17)27)22(29)23-26-19(14-37-23)24(30)32-2;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;1-3-26-18(24)27-9-21-7-12(11-5-4-10(19)6-14(11)21)15(22)16-20-13(8-28-16)17(23)25-2/h3-4,11-12,14H,5-10,13,15H2,1-2H3;3-6,8H,7,9H2,1-2H3;4-8H,3,9H2,1-2H3.
What are the key properties of methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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 has a molecular weight of 1351.33 g/mol, XLogP of 8.24, 29 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-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 is sourced from PubChem (CID 157307842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).