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

C15H17NO3 — CID 51032748

IUPACtert-butyl 3-(2-oxoethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC=O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-15(2,3)19-14(18)16-10-11(8-9-17)12-6-4-5-7-13(12)16/h4-7,9-10H,8H2,1-3H3
InChIKeyFUYFVHMYRDRJMM-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.17
Rot. Bonds2

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

tert-butyl 3-(2-oxoethyl)indole-1-carboxylate (PubChem CID 51032748) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl 3-(2-oxoethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-oxoethyl)indole-1-carboxylate
PubChem CID51032748
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Nametert-butyl 3-(2-oxoethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC=O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-15(2,3)19-14(18)16-10-11(8-9-17)12-6-4-5-7-13(12)16/h4-7,9-10H,8H2,1-3H3
InChIKeyFUYFVHMYRDRJMM-UHFFFAOYSA-N
XLogP3.17
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-oxoethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-oxoethyl)indole-1-carboxylate (CID 51032748) is tert-butyl 3-(2-oxoethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-oxoethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-oxoethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CC=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-(2-oxoethyl)indole-1-carboxylate?
The InChIKey is FUYFVHMYRDRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2,3)19-14(18)16-10-11(8-9-17)12-6-4-5-7-13(12)16/h4-7,9-10H,8H2,1-3H3.
What are the key properties of tert-butyl 3-(2-oxoethyl)indole-1-carboxylate?
tert-butyl 3-(2-oxoethyl)indole-1-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-oxoethyl)indole-1-carboxylate is sourced from PubChem (CID 51032748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).