[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C20H21FN2O5S — CID 8783532

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCS(=O)(=O)N1CCc2cc(C(=O)OCC(=O)NCCc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H21FN2O5S/c1-29(26,27)23-11-9-15-12-16(4-7-18(15)23)20(25)28-13-19(24)22-10-8-14-2-5-17(21)6-3-14/h2-7,12H,8-11,13H2,1H3,(H,22,24)
InChIKeyMYHSDEIFRZVGPX-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.66
Rot. Bonds7

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 8783532) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID8783532
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCS(=O)(=O)N1CCc2cc(C(=O)OCC(=O)NCCc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H21FN2O5S/c1-29(26,27)23-11-9-15-12-16(4-7-18(15)23)20(25)28-13-19(24)22-10-8-14-2-5-17(21)6-3-14/h2-7,12H,8-11,13H2,1H3,(H,22,24)
InChIKeyMYHSDEIFRZVGPX-UHFFFAOYSA-N
XLogP1.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783468
N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119548178
[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061437
[2-(cyclopropylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783492
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783602
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783544
[2-(cyclopentylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783498
[2-(4-acetylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783508
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46822291
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783554
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783564
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783563

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 8783532) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CS(=O)(=O)N1CCc2cc(C(=O)OCC(=O)NCCc3ccc(F)cc3)ccc21.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is MYHSDEIFRZVGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-29(26,27)23-11-9-15-12-16(4-7-18(15)23)20(25)28-13-19(24)22-10-8-14-2-5-17(21)6-3-14/h2-7,12H,8-11,13H2,1H3,(H,22,24).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 8783532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).