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

C11H19NO3 — CID 86736890

IUPACethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(O)CCCC21
InChIInChI=1S/C11H19NO3/c1-2-15-11(14)12-7-6-8-9(12)4-3-5-10(8)13/h8-10,13H,2-7H2,1H3
InChIKeyKMDPNCFTWPIOKG-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.38
Rot. Bonds1

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

ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 86736890) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID86736890
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(O)CCCC21
InChIInChI=1S/C11H19NO3/c1-2-15-11(14)12-7-6-8-9(12)4-3-5-10(8)13/h8-10,13H,2-7H2,1H3
InChIKeyKMDPNCFTWPIOKG-UHFFFAOYSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-hydroxy-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-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 86736890) is ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CCOC(=O)N1CCC2C(O)CCCC21.
What is the InChIKey of ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is KMDPNCFTWPIOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-15-11(14)12-7-6-8-9(12)4-3-5-10(8)13/h8-10,13H,2-7H2,1H3.
What are the key properties of ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 86736890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).