tert-butyl 5H-indole-3-carboxylate

C13H15NO2 — CID 175285390

IUPACtert-butyl 5H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C2C=CCC=C12
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)10-8-14-11-7-5-4-6-9(10)11/h5-8H,4H2,1-3H3
InChIKeyVQSHORNMWWZIFT-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl 5H-indole-3-carboxylate

tert-butyl 5H-indole-3-carboxylate (PubChem CID 175285390) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is tert-butyl 5H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5H-indole-3-carboxylate
PubChem CID175285390
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nametert-butyl 5H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C2C=CCC=C12
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)10-8-14-11-7-5-4-6-9(10)11/h5-8H,4H2,1-3H3
InChIKeyVQSHORNMWWZIFT-UHFFFAOYSA-N
XLogP2.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5H-indole-3-carboxylate?
The IUPAC name of tert-butyl 5H-indole-3-carboxylate (CID 175285390) is tert-butyl 5H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 5H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 5H-indole-3-carboxylate is CC(C)(C)OC(=O)C1=CN=C2C=CCC=C12.
What is the InChIKey of tert-butyl 5H-indole-3-carboxylate?
The InChIKey is VQSHORNMWWZIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)16-12(15)10-8-14-11-7-5-4-6-9(10)11/h5-8H,4H2,1-3H3.
What are the key properties of tert-butyl 5H-indole-3-carboxylate?
tert-butyl 5H-indole-3-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5H-indole-3-carboxylate is sourced from PubChem (CID 175285390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).