tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate

C17H21NO4 — CID 42601249

IUPACtert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate
SMILESCCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H21NO4/c1-5-21-15(19)10-12-11-18(16(20)22-17(2,3)4)14-9-7-6-8-13(12)14/h6-9,11H,5,10H2,1-4H3
InChIKeyABWFGJWIRFPJSB-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate

tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate (PubChem CID 42601249) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate
PubChem CID42601249
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate
SMILESCCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H21NO4/c1-5-21-15(19)10-12-11-18(16(20)22-17(2,3)4)14-9-7-6-8-13(12)14/h6-9,11H,5,10H2,1-4H3
InChIKeyABWFGJWIRFPJSB-UHFFFAOYSA-N
XLogP3.53
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate (CID 42601249) is tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate is CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate?
The InChIKey is ABWFGJWIRFPJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-21-15(19)10-12-11-18(16(20)22-17(2,3)4)14-9-7-6-8-13(12)14/h6-9,11H,5,10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate?
tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate is sourced from PubChem (CID 42601249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).