tert-butyl indole-1-carboxylate

C13H15NO2 — CID 3532980

IUPACtert-butyl indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccccc21
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14/h4-9H,1-3H3
InChIKeyOWPIFQXNMLDXKW-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.42
Rot. Bonds

About tert-butyl indole-1-carboxylate

tert-butyl indole-1-carboxylate (PubChem CID 3532980) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is tert-butyl indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl indole-1-carboxylate
PubChem CID3532980
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nametert-butyl indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccccc21
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14/h4-9H,1-3H3
InChIKeyOWPIFQXNMLDXKW-UHFFFAOYSA-N
XLogP3.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl indole-1-carboxylate?
The IUPAC name of tert-butyl indole-1-carboxylate (CID 3532980) is tert-butyl indole-1-carboxylate.
What is the SMILES notation for tert-butyl indole-1-carboxylate?
The canonical SMILES for tert-butyl indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2ccccc21.
What is the InChIKey of tert-butyl indole-1-carboxylate?
The InChIKey is OWPIFQXNMLDXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14/h4-9H,1-3H3.
What are the key properties of tert-butyl indole-1-carboxylate?
tert-butyl indole-1-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl indole-1-carboxylate is sourced from PubChem (CID 3532980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).