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

C11H15NO2 — CID 140992194

IUPACethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate
SMILESCCOC(=O)C1CNC2=CC=CCC21
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-4,6,8-9,12H,2,5,7H2,1H3
InChIKeyOBHBRBRNLMCSNJ-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.23
Rot. Bonds2

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

ethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate (PubChem CID 140992194) 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-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate
PubChem CID140992194
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate
SMILESCCOC(=O)C1CNC2=CC=CCC21
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-4,6,8-9,12H,2,5,7H2,1H3
InChIKeyOBHBRBRNLMCSNJ-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate (CID 140992194) is ethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate is CCOC(=O)C1CNC2=CC=CCC21.
What is the InChIKey of ethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate?
The InChIKey is OBHBRBRNLMCSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-4,6,8-9,12H,2,5,7H2,1H3.
What are the key properties of ethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate?
ethyl 2,3,3a,4-tetrahydro-1H-indole-3-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 1.23, 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-3-carboxylate is sourced from PubChem (CID 140992194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).