[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate

C17H11F2NO3 — CID 2689663

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1c(F)cccc1F
InChIInChI=1S/C17H11F2NO3/c18-12-5-3-6-13(19)16(12)17(22)23-9-15(21)11-8-20-14-7-2-1-4-10(11)14/h1-8,20H,9H2
InChIKeyUXSLZHQFJPNWKH-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.49
Rot. Bonds4

About [2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 2689663) has the molecular formula C17H11F2NO3 and a molecular weight of 315.28 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID2689663
Molecular FormulaC17H11F2NO3
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1c(F)cccc1F
InChIInChI=1S/C17H11F2NO3/c18-12-5-3-6-13(19)16(12)17(22)23-9-15(21)11-8-20-14-7-2-1-4-10(11)14/h1-8,20H,9H2
InChIKeyUXSLZHQFJPNWKH-UHFFFAOYSA-N
XLogP3.49
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 4030553
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2453233
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2689726
[2-(1H-indol-3-yl)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 16526118
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
2-(2-fluorophenyl)-1-(1H-indol-3-yl)ethanone
CID 43339237
[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3255141
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2453041
[2-(1H-indol-3-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 2689640

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate (CID 2689663) is [2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1c(F)cccc1F.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is UXSLZHQFJPNWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO3/c18-12-5-3-6-13(19)16(12)17(22)23-9-15(21)11-8-20-14-7-2-1-4-10(11)14/h1-8,20H,9H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 315.28 g/mol, XLogP of 3.49, 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] 2,6-difluorobenzoate is sourced from PubChem (CID 2689663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).