[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate

C17H11ClFNO3 — CID 2689726

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(F)cc1Cl
InChIInChI=1S/C17H11ClFNO3/c18-14-7-10(19)5-6-12(14)17(22)23-9-16(21)13-8-20-15-4-2-1-3-11(13)15/h1-8,20H,9H2
InChIKeyHJJXUKZRMIPYIB-UHFFFAOYSA-N
MW331.73 g/mol
LogP4.00
Rot. Bonds4

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 2689726) has the molecular formula C17H11ClFNO3 and a molecular weight of 331.73 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID2689726
Molecular FormulaC17H11ClFNO3
Molecular Weight331.73 g/mol
Exact Mass331.04
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(F)cc1Cl
InChIInChI=1S/C17H11ClFNO3/c18-14-7-10(19)5-6-12(14)17(22)23-9-16(21)13-8-20-15-4-2-1-3-11(13)15/h1-8,20H,9H2
InChIKeyHJJXUKZRMIPYIB-UHFFFAOYSA-N
XLogP4.00
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2453233
[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 4030553
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 2689663
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6277924
[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3255141
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenoxybenzoate
CID 3384233
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2689631
2-(4-fluorophenyl)-1-(1H-indol-3-yl)ethanone
CID 43339236
(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] butanoate
CID 4687931

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 2689726) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(F)cc1Cl.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is HJJXUKZRMIPYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3/c18-14-7-10(19)5-6-12(14)17(22)23-9-16(21)13-8-20-15-4-2-1-3-11(13)15/h1-8,20H,9H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 331.73 g/mol, XLogP of 4.00, 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-fluorobenzoate is sourced from PubChem (CID 2689726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).