methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C94H86N10O33S5 — CID 157080029

About methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-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-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 157080029) has the molecular formula C94H86N10O33S5 and a molecular weight of 2044.09 g/mol. Its IUPAC name is methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 157080029
• Molecular Formula: C94H86N10O33S5
• Molecular Weight: 2044.09 g/mol
• Exact Mass: 2042.40
• IUPAC Name: methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COC(=O)COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
• InChI: InChI=1S/C20H18N2O8S.C20H20N2O7S.3C18H16N2O6S/c1-27-16(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;1-26-7-8-28-10-17(23)29-12-22-9-14(13-5-3-4-6-16(13)22)18(24)19-21-15(11-30-19)20(25)27-2;2*1-24-7-8-26-18(23)20-9-12(11-5-3-4-6-14(11)20)15(21)16-19-13(10-27-16)17(22)25-2;1-3-25-18(23)26-10-20-8-12(11-6-4-5-7-14(11)20)15(21)16-19-13(9-27-16)17(22)24-2/h3-6,9,11H,7-8,10H2,1-2H3;3-6,9,11H,7-8,10,12H2,1-2H3;2*3-6,9-10H,7-8H2,1-2H3;4-9H,3,10H2,1-2H3
• InChIKey: ADKSYPPEWVLURH-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 519.13 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 36
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.09
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

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-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 157080029) is methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is CCOC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COC(=O)COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.

What is the InChIKey of methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The InChIKey is ADKSYPPEWVLURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O8S.C20H20N2O7S.3C18H16N2O6S/c1-27-16(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;1-26-7-8-28-10-17(23)29-12-22-9-14(13-5-3-4-6-16(13)22)18(24)19-21-15(11-30-19)20(25)27-2;2*1-24-7-8-26-18(23)20-9-12(11-5-3-4-6-14(11)20)15(21)16-19-13(10-27-16)17(22)25-2;1-3-25-18(23)26-10-20-8-12(11-6-4-5-7-14(11)20)15(21)16-19-13(9-27-16)17(22)24-2/h3-6,9,11H,7-8,10H2,1-2H3;3-6,9,11H,7-8,10,12H2,1-2H3;2*3-6,9-10H,7-8H2,1-2H3;4-9H,3,10H2,1-2H3.

What are the key properties of methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-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-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 2044.09 g/mol, XLogP of 13.31, 36 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(ethoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;bis(methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate);methyl 2-[1-[2-(2-methoxy-2-oxoethoxy)ethoxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 157080029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).