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

C17H11F2NO3 — CID 4030553

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(F)cc(F)c1
InChIInChI=1S/C17H11F2NO3/c18-11-5-10(6-12(19)7-11)17(22)23-9-16(21)14-8-20-15-4-2-1-3-13(14)15/h1-8,20H,9H2
InChIKeyAHOMJUAIBOXXQC-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.49
Rot. Bonds4

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

[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 4030553) 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] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID4030553
Molecular FormulaC17H11F2NO3
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(F)cc(F)c1
InChIInChI=1S/C17H11F2NO3/c18-11-5-10(6-12(19)7-11)17(22)23-9-16(21)14-8-20-15-4-2-1-3-13(14)15/h1-8,20H,9H2
InChIKeyAHOMJUAIBOXXQC-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] 2,6-difluorobenzoate
CID 2689663
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2689726
[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] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3255141
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6277924
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2689618
3-[1-(3,5-difluorophenyl)-2,2-difluoroethenyl]-1H-indole
CID 172643197
(2-naphthalen-2-yl-2-oxoethyl) 1H-indole-3-carboxylate
CID 27535021
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[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] 3,5-difluorobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate (CID 4030553) is [2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(F)cc(F)c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is AHOMJUAIBOXXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO3/c18-11-5-10(6-12(19)7-11)17(22)23-9-16(21)14-8-20-15-4-2-1-3-13(14)15/h1-8,20H,9H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-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] 3,5-difluorobenzoate is sourced from PubChem (CID 4030553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).