ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate

C18H14F4N2O3 — CID 21198260

IUPACethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C18H14F4N2O3/c1-2-26-18(25)12(7-9-8-23-11-6-4-3-5-10(9)11)27-15-13(19)16(21)24-17(22)14(15)20/h3-6,8,12,23H,2,7H2,1H3
InChIKeyZQLBQFGNYXYXOQ-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.67
Rot. Bonds6

About ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate

ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate (PubChem CID 21198260) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate.

Molecular Properties

Compound Nameethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate
PubChem CID21198260
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Nameethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C18H14F4N2O3/c1-2-26-18(25)12(7-9-8-23-11-6-4-3-5-10(9)11)27-15-13(19)16(21)24-17(22)14(15)20/h3-6,8,12,23H,2,7H2,1H3
InChIKeyZQLBQFGNYXYXOQ-UHFFFAOYSA-N
XLogP3.67
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
CID 21198284
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182
[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate?
The IUPAC name of ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate (CID 21198260) is ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate.
What is the SMILES notation for ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate?
The canonical SMILES for ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate is CCOC(=O)C(Cc1c[nH]c2ccccc12)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate?
The InChIKey is ZQLBQFGNYXYXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O3/c1-2-26-18(25)12(7-9-8-23-11-6-4-3-5-10(9)11)27-15-13(19)16(21)24-17(22)14(15)20/h3-6,8,12,23H,2,7H2,1H3.
What are the key properties of ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate?
ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate has a molecular weight of 382.31 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-indol-3-yl)-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]propanoate is sourced from PubChem (CID 21198260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).