ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

C16H27NO2 — CID 13446617

IUPACethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCCOC(=O)C1C2CCCC2C=CC1N(CC)CC
InChIInChI=1S/C16H27NO2/c1-4-17(5-2)14-11-10-12-8-7-9-13(12)15(14)16(18)19-6-3/h10-15H,4-9H2,1-3H3
InChIKeySJEUIMLKMYSYDR-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.86
Rot. Bonds5

About ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (PubChem CID 13446617) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
PubChem CID13446617
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCCOC(=O)C1C2CCCC2C=CC1N(CC)CC
InChIInChI=1S/C16H27NO2/c1-4-17(5-2)14-11-10-12-8-7-9-13(12)15(14)16(18)19-6-3/h10-15H,4-9H2,1-3H3
InChIKeySJEUIMLKMYSYDR-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-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 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (CID 13446617) is ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is CCOC(=O)C1C2CCCC2C=CC1N(CC)CC.
What is the InChIKey of ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The InChIKey is SJEUIMLKMYSYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-17(5-2)14-11-10-12-8-7-9-13(12)15(14)16(18)19-6-3/h10-15H,4-9H2,1-3H3.
What are the key properties of ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 13446617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).