1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H28N2O3 — CID 79171819

IUPAC1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCN1CCOC(CN2C(C(=O)O)CC3CCCCC32)C1
InChIInChI=1S/C16H28N2O3/c1-2-17-7-8-21-13(10-17)11-18-14-6-4-3-5-12(14)9-15(18)16(19)20/h12-15H,2-11H2,1H3,(H,19,20)
InChIKeyFUPGCCFXHQNHCG-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.42
Rot. Bonds4

About 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 79171819) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID79171819
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCN1CCOC(CN2C(C(=O)O)CC3CCCCC32)C1
InChIInChI=1S/C16H28N2O3/c1-2-17-7-8-21-13(10-17)11-18-14-6-4-3-5-12(14)9-15(18)16(19)20/h12-15H,2-11H2,1H3,(H,19,20)
InChIKeyFUPGCCFXHQNHCG-UHFFFAOYSA-N
XLogP1.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(oxolan-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469121
1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470136
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-[(4-ethylmorpholin-2-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 80563806
1-[(4-ethylmorpholin-2-yl)methyl]pyrrole-2,5-dione
CID 114400408
1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469313
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469297
(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149638

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 79171819) is 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCN1CCOC(CN2C(C(=O)O)CC3CCCCC32)C1.
What is the InChIKey of 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is FUPGCCFXHQNHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-17-7-8-21-13(10-17)11-18-14-6-4-3-5-12(14)9-15(18)16(19)20/h12-15H,2-11H2,1H3,(H,19,20).
What are the key properties of 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 79171819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).