[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C17H10ClF2NO3 — CID 2453233

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H10ClF2NO3/c18-12-6-14(20)13(19)5-10(12)17(23)24-8-16(22)11-7-21-15-4-2-1-3-9(11)15/h1-7,21H,8H2
InChIKeyVGLYVTNDCZVJGR-UHFFFAOYSA-N
MW349.72 g/mol
LogP4.14
Rot. Bonds4

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2453233) has the molecular formula C17H10ClF2NO3 and a molecular weight of 349.72 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID2453233
Molecular FormulaC17H10ClF2NO3
Molecular Weight349.72 g/mol
Exact Mass349.03
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H10ClF2NO3/c18-12-6-14(20)13(19)5-10(12)17(23)24-8-16(22)11-7-21-15-4-2-1-3-9(11)15/h1-7,21H,8H2
InChIKeyVGLYVTNDCZVJGR-UHFFFAOYSA-N
XLogP4.14
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2689726
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 2689663
[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 4030553
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2689631
[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3255141
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate
CID 3282695
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenoxybenzoate
CID 3384233
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3496931
(2-naphthalen-2-yl-2-oxoethyl) 1H-indole-3-carboxylate
CID 27535021
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6179575
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4857146

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 2453233) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is VGLYVTNDCZVJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2NO3/c18-12-6-14(20)13(19)5-10(12)17(23)24-8-16(22)11-7-21-15-4-2-1-3-9(11)15/h1-7,21H,8H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 349.72 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2453233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).