2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate

C19H19NO5S — CID 667008

IUPAC2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3cccs3)cc12
InChIInChI=1S/C19H19NO5S/c1-12-17(19(22)24-9-8-23-3)14-11-13(6-7-15(14)20(12)2)25-18(21)16-5-4-10-26-16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyZSIXIIOPSAXEQA-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.57
Rot. Bonds6

About 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate

2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate (PubChem CID 667008) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate
PubChem CID667008
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3cccs3)cc12
InChIInChI=1S/C19H19NO5S/c1-12-17(19(22)24-9-8-23-3)14-11-13(6-7-15(14)20(12)2)25-18(21)16-5-4-10-26-16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyZSIXIIOPSAXEQA-UHFFFAOYSA-N
XLogP3.57
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate (CID 667008) is 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate is COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3cccs3)cc12.
What is the InChIKey of 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate?
The InChIKey is ZSIXIIOPSAXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-12-17(19(22)24-9-8-23-3)14-11-13(6-7-15(14)20(12)2)25-18(21)16-5-4-10-26-16/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate?
2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1,2-dimethyl-5-(thiophene-2-carbonyloxy)indole-3-carboxylate is sourced from PubChem (CID 667008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).