ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C12H19NO3 — CID 174631990

IUPACethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(C=O)CCCC21
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)13-7-6-10-9(8-14)4-3-5-11(10)13/h8-11H,2-7H2,1H3
InChIKeyAVNAXHJNOQXRKB-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds2

About ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 174631990) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID174631990
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(C=O)CCCC21
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)13-7-6-10-9(8-14)4-3-5-11(10)13/h8-11H,2-7H2,1H3
InChIKeyAVNAXHJNOQXRKB-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 174631990) is ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CCOC(=O)N1CCC2C(C=O)CCCC21.
What is the InChIKey of ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is AVNAXHJNOQXRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-12(15)13-7-6-10-9(8-14)4-3-5-11(10)13/h8-11H,2-7H2,1H3.
What are the key properties of ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 174631990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).