[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate

C20H17F3N2O4S — CID 24501202

IUPAC[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
SMILESCC(=O)N1CCc2cc(NC(=O)COC(=O)c3ccc(SC(F)(F)F)cc3)ccc21
InChIInChI=1S/C20H17F3N2O4S/c1-12(26)25-9-8-14-10-15(4-7-17(14)25)24-18(27)11-29-19(28)13-2-5-16(6-3-13)30-20(21,22)23/h2-7,10H,8-9,11H2,1H3,(H,24,27)
InChIKeyIQQYTBVHSUKFRE-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.00
Rot. Bonds5

About [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate

[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate (PubChem CID 24501202) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
PubChem CID24501202
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
SMILESCC(=O)N1CCc2cc(NC(=O)COC(=O)c3ccc(SC(F)(F)F)cc3)ccc21
InChIInChI=1S/C20H17F3N2O4S/c1-12(26)25-9-8-14-10-15(4-7-17(14)25)24-18(27)11-29-19(28)13-2-5-16(6-3-13)30-20(21,22)23/h2-7,10H,8-9,11H2,1H3,(H,24,27)
InChIKeyIQQYTBVHSUKFRE-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate with MolForge

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Related Compounds

[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24518984
[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 3-(hydroxymethyl)benzoate
CID 71884378
[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 17463575
[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 18272340
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(2-methoxyethoxy)acetamide
CID 103606736
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 18206710
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-tert-butylsulfanylacetamide
CID 29288915
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-bromoacetamide
CID 63679851
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-acetyl-2-fluorophenyl)sulfanylacetamide
CID 34184863
methyl 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoate
CID 110452261
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-aminobutanamide;hydrochloride
CID 119271758
N-(1-acetyl-2,3-dihydroindol-5-yl)pentanamide
CID 39952141

Frequently Asked Questions

What is the IUPAC name of [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate (CID 24501202) is [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate is CC(=O)N1CCc2cc(NC(=O)COC(=O)c3ccc(SC(F)(F)F)cc3)ccc21.
What is the InChIKey of [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is IQQYTBVHSUKFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-12(26)25-9-8-14-10-15(4-7-17(14)25)24-18(27)11-29-19(28)13-2-5-16(6-3-13)30-20(21,22)23/h2-7,10H,8-9,11H2,1H3,(H,24,27).
What are the key properties of [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 438.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 24501202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).