2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide

C19H28N4O3 — CID 91920307

IUPAC2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESCOCCN1C(=O)C(CC(=O)NCCCn2cccn2)=C2CCCCC21
InChIInChI=1S/C19H28N4O3/c1-26-13-12-23-17-7-3-2-6-15(17)16(19(23)25)14-18(24)20-8-4-10-22-11-5-9-21-22/h5,9,11,17H,2-4,6-8,10,12-14H2,1H3,(H,20,24)
InChIKeyTWRYTBXBZWCLEJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.51
Rot. Bonds9

About 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide

2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide (PubChem CID 91920307) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
PubChem CID91920307
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESCOCCN1C(=O)C(CC(=O)NCCCn2cccn2)=C2CCCCC21
InChIInChI=1S/C19H28N4O3/c1-26-13-12-23-17-7-3-2-6-15(17)16(19(23)25)14-18(24)20-8-4-10-22-11-5-9-21-22/h5,9,11,17H,2-4,6-8,10,12-14H2,1H3,(H,20,24)
InChIKeyTWRYTBXBZWCLEJ-UHFFFAOYSA-N
XLogP1.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide (CID 91920307) is 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide is COCCN1C(=O)C(CC(=O)NCCCn2cccn2)=C2CCCCC21.
What is the InChIKey of 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The InChIKey is TWRYTBXBZWCLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-26-13-12-23-17-7-3-2-6-15(17)16(19(23)25)14-18(24)20-8-4-10-22-11-5-9-21-22/h5,9,11,17H,2-4,6-8,10,12-14H2,1H3,(H,20,24).
What are the key properties of 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide?
2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide has a molecular weight of 360.46 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl]-N-(3-pyrazol-1-ylpropyl)acetamide is sourced from PubChem (CID 91920307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).