ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate

C11H15NO2 — CID 154520896

IUPACethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CC2CC=CC=C2N1
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-4,6,8,10,12H,2,5,7H2,1H3
InChIKeyJKLNNIPELFFXGD-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.37
Rot. Bonds2

About ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate

ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate (PubChem CID 154520896) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate
PubChem CID154520896
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CC2CC=CC=C2N1
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-4,6,8,10,12H,2,5,7H2,1H3
InChIKeyJKLNNIPELFFXGD-UHFFFAOYSA-N
XLogP1.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 5-cyclopropylpyrazolidine-3-carboxylate
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ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate (CID 154520896) is ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate is CCOC(=O)C1CC2CC=CC=C2N1.
What is the InChIKey of ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate?
The InChIKey is JKLNNIPELFFXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-4,6,8,10,12H,2,5,7H2,1H3.
What are the key properties of ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate?
ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 154520896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).