[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

C21H19F2NO5 — CID 24526395

IUPAC[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3ccccc3OC(F)F)ccc21
InChIInChI=1S/C21H19F2NO5/c1-12(28-20(27)16-5-3-4-6-18(16)29-21(22)23)19(26)15-7-8-17-14(11-15)9-10-24(17)13(2)25/h3-8,11-12,21H,9-10H2,1-2H3
InChIKeyGRGGICTZMDHQGP-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.63
Rot. Bonds6

About [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (PubChem CID 24526395) has the molecular formula C21H19F2NO5 and a molecular weight of 403.38 g/mol. Its IUPAC name is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
PubChem CID24526395
Molecular FormulaC21H19F2NO5
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3ccccc3OC(F)F)ccc21
InChIInChI=1S/C21H19F2NO5/c1-12(28-20(27)16-5-3-4-6-18(16)29-21(22)23)19(26)15-7-8-17-14(11-15)9-10-24(17)13(2)25/h3-8,11-12,21H,9-10H2,1-2H3
InChIKeyGRGGICTZMDHQGP-UHFFFAOYSA-N
XLogP3.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
methyl 1-[2-(difluoromethoxy)benzoyl]-2,3-dihydroindole-5-carboxylate
CID 51338171
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 42922485
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46645192
[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] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 42896932
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24526241
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42922160
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 25348269

Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (CID 24526395) is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is CC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3ccccc3OC(F)F)ccc21.
What is the InChIKey of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The InChIKey is GRGGICTZMDHQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5/c1-12(28-20(27)16-5-3-4-6-18(16)29-21(22)23)19(26)15-7-8-17-14(11-15)9-10-24(17)13(2)25/h3-8,11-12,21H,9-10H2,1-2H3.
What are the key properties of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate has a molecular weight of 403.38 g/mol, XLogP of 3.63, 6 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] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 24526395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).