2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate

C18H21NO5 — CID 666647

IUPAC2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)C3CC3)cc12
InChIInChI=1S/C18H21NO5/c1-11-16(18(21)23-9-8-22-3)14-10-13(6-7-15(14)19(11)2)24-17(20)12-4-5-12/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyAEKHQGROCJONKV-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.61
Rot. Bonds6

About 2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate

2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate (PubChem CID 666647) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate
PubChem CID666647
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)C3CC3)cc12
InChIInChI=1S/C18H21NO5/c1-11-16(18(21)23-9-8-22-3)14-10-13(6-7-15(14)19(11)2)24-17(20)12-4-5-12/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyAEKHQGROCJONKV-UHFFFAOYSA-N
XLogP2.61
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate (CID 666647) is 2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate is COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)C3CC3)cc12.
What is the InChIKey of 2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate?
The InChIKey is AEKHQGROCJONKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-16(18(21)23-9-8-22-3)14-10-13(6-7-15(14)19(11)2)24-17(20)12-4-5-12/h6-7,10,12H,4-5,8-9H2,1-3H3.
What are the key properties of 2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate?
2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 666647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).