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

C11H19NO3 — CID 82753440

IUPAC2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESO=C(OCCO)N1CCC2CCCCC21
InChIInChI=1S/C11H19NO3/c13-7-8-15-11(14)12-6-5-9-3-1-2-4-10(9)12/h9-10,13H,1-8H2
InChIKeyRIMRPHOLZKRRPM-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.38
Rot. Bonds2

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

2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 82753440) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID82753440
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESO=C(OCCO)N1CCC2CCCCC21
InChIInChI=1S/C11H19NO3/c13-7-8-15-11(14)12-6-5-9-3-1-2-4-10(9)12/h9-10,13H,1-8H2
InChIKeyRIMRPHOLZKRRPM-UHFFFAOYSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
CID 82753304
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954
2-hydroxyethyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 107877422
ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 118303128
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopentan-1-one
CID 82746635
(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride
CID 93494912
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1-aminocyclopentyl)ethanone
CID 82746412
propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 67173352

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 82753440) is 2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is O=C(OCCO)N1CCC2CCCCC21.
What is the InChIKey of 2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is RIMRPHOLZKRRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c13-7-8-15-11(14)12-6-5-9-3-1-2-4-10(9)12/h9-10,13H,1-8H2.
What are the key properties of 2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 82753440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).