pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate

C23H22FN3O5S — CID 25117457

IUPACpent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
SMILESCCC#CCOC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2ccc3c(F)cccc32)cc1
InChIInChI=1S/C23H22FN3O5S/c1-3-4-5-15-32-23(29)26-33(30,31)18-11-9-17(10-12-18)25-22(28)16(2)27-14-13-19-20(24)7-6-8-21(19)27/h6-14,16H,3,15H2,1-2H3,(H,25,28)(H,26,29)/t16-/m1/s1
InChIKeyJVQKGIYMIJZBBF-MRXNPFEDSA-N
MW471.51 g/mol
LogP3.81
Rot. Bonds6

About pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate

pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate (PubChem CID 25117457) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namepent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
PubChem CID25117457
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Namepent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
SMILESCCC#CCOC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2ccc3c(F)cccc32)cc1
InChIInChI=1S/C23H22FN3O5S/c1-3-4-5-15-32-23(29)26-33(30,31)18-11-9-17(10-12-18)25-22(28)16(2)27-14-13-19-20(24)7-6-8-21(19)27/h6-14,16H,3,15H2,1-2H3,(H,25,28)(H,26,29)/t16-/m1/s1
InChIKeyJVQKGIYMIJZBBF-MRXNPFEDSA-N
XLogP3.81
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate
CID 91136011
(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 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
2-(4-fluoroindol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 88544010
N-(4-ethylphenyl)-2-(4-phenylmethoxyindol-1-yl)propanamide
CID 84573039
4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215087
2-(benzimidazol-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]propanamide
CID 43070770
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765

Frequently Asked Questions

What is the IUPAC name of pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate?
The IUPAC name of pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate (CID 25117457) is pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate.
What is the SMILES notation for pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate?
The canonical SMILES for pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate is CCC#CCOC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2ccc3c(F)cccc32)cc1.
What is the InChIKey of pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate?
The InChIKey is JVQKGIYMIJZBBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-3-4-5-15-32-23(29)26-33(30,31)18-11-9-17(10-12-18)25-22(28)16(2)27-14-13-19-20(24)7-6-8-21(19)27/h6-14,16H,3,15H2,1-2H3,(H,25,28)(H,26,29)/t16-/m1/s1.
What are the key properties of pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate?
pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate has a molecular weight of 471.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 25117457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).