ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate

C13H23NO2 — CID 82749943

IUPACethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
SMILESCCOC(=O)C(C)N1CCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-3-16-13(15)10(2)14-9-8-11-6-4-5-7-12(11)14/h10-12H,3-9H2,1-2H3
InChIKeySLZVWNNIUJKVNO-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds3

About ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate

ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate (PubChem CID 82749943) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
PubChem CID82749943
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
SMILESCCOC(=O)C(C)N1CCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-3-16-13(15)10(2)14-9-8-11-6-4-5-7-12(11)14/h10-12H,3-9H2,1-2H3
InChIKeySLZVWNNIUJKVNO-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate?
The IUPAC name of ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate (CID 82749943) is ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate?
The canonical SMILES for ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate is CCOC(=O)C(C)N1CCC2CCCCC21.
What is the InChIKey of ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate?
The InChIKey is SLZVWNNIUJKVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-16-13(15)10(2)14-9-8-11-6-4-5-7-12(11)14/h10-12H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate?
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate has a molecular weight of 225.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate is sourced from PubChem (CID 82749943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).