ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C11H19NO2 — CID 13069248

IUPACethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h8-10,12H,2-7H2,1H3
InChIKeyULGUQTOELKSOAJ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.47
Rot. Bonds2

About ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 13069248) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID13069248
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h8-10,12H,2-7H2,1H3
InChIKeyULGUQTOELKSOAJ-UHFFFAOYSA-N
XLogP1.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Carboxyoctahydroindole, (2S,3aS,7aS)-
CID 7408452
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]azaniumyl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 40466996
ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate hydrochloride
CID 43409681
methyl (2S,3aS,7aS)-octahydro-1H-indole-2-carboxylate hydrochloride
CID 45358493
Octahydroindole-2-carboxylic acid
CID 3274680
(2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid
CID 7018901
rac-methyl (1R,3aS,7aR)-octahydro-1H-isoindole-1-carboxylate hydrochloride
CID 137964466
methyl (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylate hydrochloride
CID 177799400
(2R,3aR,7aS)-Octahydro-1H-indole-2-carboxylic acid
CID 7019824
(2R,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid
CID 7129536
(2R,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid
CID 7129538
(2S,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid
CID 7408450

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 13069248) is ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is CCOC(=O)C1CC2CCCCC2N1.
What is the InChIKey of ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is ULGUQTOELKSOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h8-10,12H,2-7H2,1H3.
What are the key properties of ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 13069248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).