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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C78H73F2N9O24S4 — CID 161313684

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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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 161313684) has the molecular formula C78H73F2N9O24S4 and a molecular weight of 1686.74 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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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 Name: 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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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: 161313684
• Molecular Formula: C78H73F2N9O24S4
• Molecular Weight: 1686.74 g/mol
• Exact Mass: 1685.36
• IUPAC Name: 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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.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
• InChI: InChI=1S/C20H20FN3O5S.C20H19FN2O5S.C20H18N2O8S.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;1-27-16(23)10-29-7-8-30-20(26)22-9-13(12-5-3-4-6-15(12)22)17(24)18-21-14(11-31-18)19(25)28-2;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;3-6,9,11H,7-8,10H2,1-2H3;3-7,9H,8,10H2,1-2H3
• InChIKey: VJFKWZBTOUGFLG-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 420.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.74
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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 161313684) 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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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)COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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 VJFKWZBTOUGFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S.C20H19FN2O5S.C20H18N2O8S.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;1-27-16(23)10-29-7-8-30-20(26)22-9-13(12-5-3-4-6-15(12)22)17(24)18-21-14(11-31-18)19(25)28-2;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;3-6,9,11H,7-8,10H2,1-2H3;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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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 1686.74 g/mol, XLogP of 11.09, 27 rotatable bonds, 1 hydrogen bond donors, and 37 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-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]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 161313684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).