1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H24N2O4 — CID 79281686

IUPAC1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOCCNCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H24N2O4/c1-20-7-6-15-9-13(17)16-11-5-3-2-4-10(11)8-12(16)14(18)19/h10-12,15H,2-9H2,1H3,(H,18,19)
InChIKeyITVBULSOUZUBFN-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.47
Rot. Bonds6

About 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 79281686) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID79281686
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOCCNCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H24N2O4/c1-20-7-6-15-9-13(17)16-11-5-3-2-4-10(11)8-12(16)14(18)19/h10-12,15H,2-9H2,1H3,(H,18,19)
InChIKeyITVBULSOUZUBFN-UHFFFAOYSA-N
XLogP0.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 79281686) is 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COCCNCC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ITVBULSOUZUBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-20-7-6-15-9-13(17)16-11-5-3-2-4-10(11)8-12(16)14(18)19/h10-12,15H,2-9H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 79281686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).