[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

C21H21NO5S — CID 46644319

IUPAC[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)CCC(=O)c3cccs3)ccc21
InChIInChI=1S/C21H21NO5S/c1-13(27-20(25)8-7-18(24)19-4-3-11-28-19)21(26)16-5-6-17-15(12-16)9-10-22(17)14(2)23/h3-6,11-13H,7-10H2,1-2H3
InChIKeyGHWZPGPSWPLREU-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.43
Rot. Bonds7

About [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 46644319) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID46644319
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)CCC(=O)c3cccs3)ccc21
InChIInChI=1S/C21H21NO5S/c1-13(27-20(25)8-7-18(24)19-4-3-11-28-19)21(26)16-5-6-17-15(12-16)9-10-22(17)14(2)23/h3-6,11-13H,7-10H2,1-2H3
InChIKeyGHWZPGPSWPLREU-UHFFFAOYSA-N
XLogP3.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 42922144
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347038
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 46644579
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 42922170
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 46644479
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46645192
[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]acetate
CID 97021463
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 27202439
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16603328
ethyl 1-[2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46645721
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 24526395
1-acetyl-N-(2-methyl-1-thiophen-2-ylpropyl)-2,3-dihydroindole-5-carboxamide
CID 51266884

Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (CID 46644319) is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is CC(=O)N1CCc2cc(C(=O)C(C)OC(=O)CCC(=O)c3cccs3)ccc21.
What is the InChIKey of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is GHWZPGPSWPLREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-13(27-20(25)8-7-18(24)19-4-3-11-28-19)21(26)16-5-6-17-15(12-16)9-10-22(17)14(2)23/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 399.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 46644319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).