ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate

C11H15NO2 — CID 170553605

IUPACethyl 5,6,7,7a-tetrahydroindole-1-carboxylate
SMILESCCOC(=O)N1C=CC2=CCCCC21
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h5,7-8,10H,2-4,6H2,1H3
InChIKeyIPVBVMLIJDDFQA-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.45
Rot. Bonds1

About ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate

ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate (PubChem CID 170553605) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,6,7,7a-tetrahydroindole-1-carboxylate
PubChem CID170553605
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameethyl 5,6,7,7a-tetrahydroindole-1-carboxylate
SMILESCCOC(=O)N1C=CC2=CCCCC21
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h5,7-8,10H,2-4,6H2,1H3
InChIKeyIPVBVMLIJDDFQA-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate?
The IUPAC name of ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate (CID 170553605) is ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate.
What is the SMILES notation for ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate?
The canonical SMILES for ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate is CCOC(=O)N1C=CC2=CCCCC21.
What is the InChIKey of ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate?
The InChIKey is IPVBVMLIJDDFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h5,7-8,10H,2-4,6H2,1H3.
What are the key properties of ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate?
ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6,7,7a-tetrahydroindole-1-carboxylate is sourced from PubChem (CID 170553605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).