methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C20H20N2O7S — CID 139497459

IUPACmethyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C20H20N2O7S/c1-26-7-8-28-10-17(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/h3-6,9,11H,7-8,10,12H2,1-2H3
InChIKeyCIVFFZZQCURQNY-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.28
Rot. Bonds10

About methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497459) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497459
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Namemethyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C20H20N2O7S/c1-26-7-8-28-10-17(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/h3-6,9,11H,7-8,10,12H2,1-2H3
InChIKeyCIVFFZZQCURQNY-UHFFFAOYSA-N
XLogP2.28
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497459) is methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.
What is the InChIKey of methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CIVFFZZQCURQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-26-7-8-28-10-17(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/h3-6,9,11H,7-8,10,12H2,1-2H3.
What are the key properties of methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 2.28, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(2-methoxyethoxy)acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).