1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate

C17H13F2NO3 — CID 121362021

IUPAC1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1cccc2c1C(F)(F)C(=O)N2
InChIInChI=1S/C17H13F2NO3/c1-10(23-15(21)11-6-3-2-4-7-11)12-8-5-9-13-14(12)17(18,19)16(22)20-13/h2-10H,1H3,(H,20,22)
InChIKeySEVVLDKNBNTSHR-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.65
Rot. Bonds3

About 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate

1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate (PubChem CID 121362021) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate.

Molecular Properties

Compound Name1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate
PubChem CID121362021
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1cccc2c1C(F)(F)C(=O)N2
InChIInChI=1S/C17H13F2NO3/c1-10(23-15(21)11-6-3-2-4-7-11)12-8-5-9-13-14(12)17(18,19)16(22)20-13/h2-10H,1H3,(H,20,22)
InChIKeySEVVLDKNBNTSHR-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate?
The IUPAC name of 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate (CID 121362021) is 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate.
What is the SMILES notation for 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate?
The canonical SMILES for 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate is CC(OC(=O)c1ccccc1)c1cccc2c1C(F)(F)C(=O)N2.
What is the InChIKey of 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate?
The InChIKey is SEVVLDKNBNTSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3/c1-10(23-15(21)11-6-3-2-4-7-11)12-8-5-9-13-14(12)17(18,19)16(22)20-13/h2-10H,1H3,(H,20,22).
What are the key properties of 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate?
1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate has a molecular weight of 317.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-2-oxo-1H-indol-4-yl)ethyl benzoate is sourced from PubChem (CID 121362021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).