ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate

C12H19NO2 — CID 71221245

IUPACethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(C)=CCCC21
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)13-8-7-10-9(2)5-4-6-11(10)13/h5,10-11H,3-4,6-8H2,1-2H3
InChIKeyBUNMGQUOMDKSOO-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.57
Rot. Bonds1

About ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate

ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate (PubChem CID 71221245) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
PubChem CID71221245
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(C)=CCCC21
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)13-8-7-10-9(2)5-4-6-11(10)13/h5,10-11H,3-4,6-8H2,1-2H3
InChIKeyBUNMGQUOMDKSOO-UHFFFAOYSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
The IUPAC name of ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate (CID 71221245) is ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate is CCOC(=O)N1CCC2C(C)=CCCC21.
What is the InChIKey of ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
The InChIKey is BUNMGQUOMDKSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-15-12(14)13-8-7-10-9(2)5-4-6-11(10)13/h5,10-11H,3-4,6-8H2,1-2H3.
What are the key properties of ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 71221245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).