[2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C21H19FN2O6S — CID 2689625

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H19FN2O6S/c22-17-6-5-14(11-20(17)31(27,28)24-7-9-29-10-8-24)21(26)30-13-19(25)16-12-23-18-4-2-1-3-15(16)18/h1-6,11-12,23H,7-10,13H2
InChIKeyOOEKBGPRZVYWDX-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.37
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2689625) has the molecular formula C21H19FN2O6S and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2689625
Molecular FormulaC21H19FN2O6S
Molecular Weight446.46 g/mol
Exact Mass446.09
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H19FN2O6S/c22-17-6-5-14(11-20(17)31(27,28)24-7-9-29-10-8-24)21(26)30-13-19(25)16-12-23-18-4-2-1-3-15(16)18/h1-6,11-12,23H,7-10,13H2
InChIKeyOOEKBGPRZVYWDX-UHFFFAOYSA-N
XLogP2.37
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2689625) is [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OOEKBGPRZVYWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6S/c22-17-6-5-14(11-20(17)31(27,28)24-7-9-29-10-8-24)21(26)30-13-19(25)16-12-23-18-4-2-1-3-15(16)18/h1-6,11-12,23H,7-10,13H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 446.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2689625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).