tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate

C17H20BrNO5 — CID 71256018

IUPACtert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)C(=O)c1cc(Br)cc2c1N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H20BrNO5/c1-5-23-15(21)14(20)12-9-11(18)8-10-6-7-19(13(10)12)16(22)24-17(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyOPAOUYUYJNJFKI-UHFFFAOYSA-N
MW398.25 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 71256018) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate
PubChem CID71256018
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Nametert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)C(=O)c1cc(Br)cc2c1N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H20BrNO5/c1-5-23-15(21)14(20)12-9-11(18)8-10-6-7-19(13(10)12)16(22)24-17(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyOPAOUYUYJNJFKI-UHFFFAOYSA-N
XLogP3.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate (CID 71256018) is tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate is CCOC(=O)C(=O)c1cc(Br)cc2c1N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is OPAOUYUYJNJFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-5-23-15(21)14(20)12-9-11(18)8-10-6-7-19(13(10)12)16(22)24-17(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 398.25 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-7-(2-ethoxy-2-oxoacetyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 71256018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).