ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate

C26H27F3N2O6S — CID 166972835

IUPACethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#N)cc1NC(=O)C[C@@]1(C)CCc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C26H27F3N2O6S/c1-3-36-24(33)6-4-5-19-8-7-17(16-30)13-22(19)31-23(32)15-25(2)12-11-18-9-10-20(14-21(18)25)37-38(34,35)26(27,28)29/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,31,32)/t25-/m1/s1
InChIKeyCRWMOOSJZOUZRE-RUZDIDTESA-N
MW552.57 g/mol
LogP4.91
Rot. Bonds10

About ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate

ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate (PubChem CID 166972835) has the molecular formula C26H27F3N2O6S and a molecular weight of 552.57 g/mol. Its IUPAC name is ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate
PubChem CID166972835
Molecular FormulaC26H27F3N2O6S
Molecular Weight552.57 g/mol
Exact Mass552.15
IUPAC Nameethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#N)cc1NC(=O)C[C@@]1(C)CCc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C26H27F3N2O6S/c1-3-36-24(33)6-4-5-19-8-7-17(16-30)13-22(19)31-23(32)15-25(2)12-11-18-9-10-20(14-21(18)25)37-38(34,35)26(27,28)29/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,31,32)/t25-/m1/s1
InChIKeyCRWMOOSJZOUZRE-RUZDIDTESA-N
XLogP4.91
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
CID 138630617
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109
4-[4-cyano-2-[[2-[(1R)-1,3,3-trimethyl-6-(methylcarbamoyl)-2H-inden-1-yl]acetyl]amino]phenyl]butanoic acid
CID 146303165
ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]acetate
CID 89239979
3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 10319423
methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate
CID 154430640
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915
2-(1-aminocyclopentyl)-N-(5-cyano-2-methylphenyl)acetamide
CID 64679673
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate (CID 166972835) is ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate is CCOC(=O)CCCc1ccc(C#N)cc1NC(=O)C[C@@]1(C)CCc2ccc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate?
The InChIKey is CRWMOOSJZOUZRE-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27F3N2O6S/c1-3-36-24(33)6-4-5-19-8-7-17(16-30)13-22(19)31-23(32)15-25(2)12-11-18-9-10-20(14-21(18)25)37-38(34,35)26(27,28)29/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,31,32)/t25-/m1/s1.
What are the key properties of ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate?
ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate has a molecular weight of 552.57 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate is sourced from PubChem (CID 166972835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).