methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate

C14H23NO2 — CID 79672829

IUPACmethyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC2CCCCC21
InChIInChI=1S/C14H23NO2/c1-11(14(16)17-2)7-9-15-10-8-12-5-3-4-6-13(12)15/h7,12-13H,3-6,8-10H2,1-2H3
InChIKeyJKOVUHIQIJTFFP-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.37
Rot. Bonds3

About methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate

methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate (PubChem CID 79672829) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate
PubChem CID79672829
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC2CCCCC21
InChIInChI=1S/C14H23NO2/c1-11(14(16)17-2)7-9-15-10-8-12-5-3-4-6-13(12)15/h7,12-13H,3-6,8-10H2,1-2H3
InChIKeyJKOVUHIQIJTFFP-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate (CID 79672829) is methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCC2CCCCC21.
What is the InChIKey of methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate?
The InChIKey is JKOVUHIQIJTFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-11(14(16)17-2)7-9-15-10-8-12-5-3-4-6-13(12)15/h7,12-13H,3-6,8-10H2,1-2H3.
What are the key properties of methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate?
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate has a molecular weight of 237.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 79672829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).