ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate

C20H20FN3O5S — CID 91136011

IUPACethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)n2ccc3c(F)cccc32)cc1
InChIInChI=1S/C20H20FN3O5S/c1-3-29-20(26)23-30(27,28)15-9-7-14(8-10-15)22-19(25)13(2)24-12-11-16-17(21)5-4-6-18(16)24/h4-13H,3H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyFTBMNJQZGRUKCY-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.41
Rot. Bonds6

About ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate

ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate (PubChem CID 91136011) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate
PubChem CID91136011
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Nameethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)n2ccc3c(F)cccc32)cc1
InChIInChI=1S/C20H20FN3O5S/c1-3-29-20(26)23-30(27,28)15-9-7-14(8-10-15)22-19(25)13(2)24-12-11-16-17(21)5-4-6-18(16)24/h4-13H,3H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyFTBMNJQZGRUKCY-UHFFFAOYSA-N
XLogP3.41
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
CID 25117457
(4-fluorophenyl) N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
CID 25120295
methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 158855980
methyl N-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]sulfonylcarbamate;methyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;methyl N-[4-[[(2R)-2-(7-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 158061657
methyl 2-(4-fluoroindol-1-yl)propanoate
CID 59466070
methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate
CID 25118182
methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
CID 25117821
N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcyclopropanecarboxamide;methyl N-[4-[2-(5-chloroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate;methyl N-[4-[[2-(3-cyanoindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 160684202
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
N-(4-ethylphenyl)-2-(4-phenylmethoxyindol-1-yl)propanamide
CID 84573039
ethyl 4-fluoroindole-1-carboxylate
CID 137467243
ethyl N-[4-[(3-fluoro-4-methylphenyl)sulfonylamino]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate?
The IUPAC name of ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate (CID 91136011) is ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)n2ccc3c(F)cccc32)cc1.
What is the InChIKey of ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate?
The InChIKey is FTBMNJQZGRUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-3-29-20(26)23-30(27,28)15-9-7-14(8-10-15)22-19(25)13(2)24-12-11-16-17(21)5-4-6-18(16)24/h4-13H,3H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate?
ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate has a molecular weight of 433.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 91136011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).