[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C22H19NO4S — CID 46645192

IUPAC[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3cc4ccccc4s3)ccc21
InChIInChI=1S/C22H19NO4S/c1-13(27-22(26)20-12-16-5-3-4-6-19(16)28-20)21(25)17-7-8-18-15(11-17)9-10-23(18)14(2)24/h3-8,11-13H,9-10H2,1-2H3
InChIKeyZUXMNWGFAUIRNM-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.24
Rot. Bonds4

About [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 46645192) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID46645192
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3cc4ccccc4s3)ccc21
InChIInChI=1S/C22H19NO4S/c1-13(27-22(26)20-12-16-5-3-4-6-19(16)28-20)21(25)17-7-8-18-15(11-17)9-10-23(18)14(2)24/h3-8,11-13H,9-10H2,1-2H3
InChIKeyZUXMNWGFAUIRNM-UHFFFAOYSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490560
[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate
CID 97352665
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate
CID 75455894
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 24526395
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490353
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508380
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 42896932
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 47014314
[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 27311279
[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] 4-oxo-4-thiophen-2-ylbutanoate
CID 46644319
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42922160

Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 46645192) is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is CC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3cc4ccccc4s3)ccc21.
What is the InChIKey of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is ZUXMNWGFAUIRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-13(27-22(26)20-12-16-5-3-4-6-19(16)28-20)21(25)17-7-8-18-15(11-17)9-10-23(18)14(2)24/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46645192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).