ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate

C14H23NO2 — CID 82751163

IUPACethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC2CCCCC21
InChIInChI=1S/C14H23NO2/c1-2-17-14(16)8-5-10-15-11-9-12-6-3-4-7-13(12)15/h5,8,12-13H,2-4,6-7,9-11H2,1H3/b8-5+
InChIKeyPSSKJUCXRTZXRV-VMPITWQZSA-N
MW237.34 g/mol
LogP2.37
Rot. Bonds4

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

ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate (PubChem CID 82751163) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate
PubChem CID82751163
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC2CCCCC21
InChIInChI=1S/C14H23NO2/c1-2-17-14(16)8-5-10-15-11-9-12-6-3-4-7-13(12)15/h5,8,12-13H,2-4,6-7,9-11H2,1H3/b8-5+
InChIKeyPSSKJUCXRTZXRV-VMPITWQZSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate (CID 82751163) is ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCC2CCCCC21.
What is the InChIKey of ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate?
The InChIKey is PSSKJUCXRTZXRV-VMPITWQZSA-N. The full InChI is InChI=1S/C14H23NO2/c1-2-17-14(16)8-5-10-15-11-9-12-6-3-4-7-13(12)15/h5,8,12-13H,2-4,6-7,9-11H2,1H3/b8-5+.
What are the key properties of ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate?
ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate has a molecular weight of 237.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)but-2-enoate is sourced from PubChem (CID 82751163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).