ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate

C22H21F4NO4S — CID 66936503

IUPACethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(Cc2ccc(S(C)(=O)=O)cc2C(F)(F)F)c2ccc(F)cc12
InChIInChI=1S/C22H21F4NO4S/c1-4-31-21(28)11-17-13(2)27(20-8-6-15(23)9-18(17)20)12-14-5-7-16(32(3,29)30)10-19(14)22(24,25)26/h5-10H,4,11-12H2,1-3H3
InChIKeyZBJPSUREQMAFDS-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.67
Rot. Bonds6

About ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate

ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate (PubChem CID 66936503) has the molecular formula C22H21F4NO4S and a molecular weight of 471.47 g/mol. Its IUPAC name is ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
PubChem CID66936503
Molecular FormulaC22H21F4NO4S
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC Nameethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(Cc2ccc(S(C)(=O)=O)cc2C(F)(F)F)c2ccc(F)cc12
InChIInChI=1S/C22H21F4NO4S/c1-4-31-21(28)11-17-13(2)27(20-8-6-15(23)9-18(17)20)12-14-5-7-16(32(3,29)30)10-19(14)22(24,25)26/h5-10H,4,11-12H2,1-3H3
InChIKeyZBJPSUREQMAFDS-UHFFFAOYSA-N
XLogP4.67
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate (CID 66936503) is ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate is CCOC(=O)Cc1c(C)n(Cc2ccc(S(C)(=O)=O)cc2C(F)(F)F)c2ccc(F)cc12.
What is the InChIKey of ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate?
The InChIKey is ZBJPSUREQMAFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO4S/c1-4-31-21(28)11-17-13(2)27(20-8-6-15(23)9-18(17)20)12-14-5-7-16(32(3,29)30)10-19(14)22(24,25)26/h5-10H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate?
ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate has a molecular weight of 471.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-fluoro-2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate is sourced from PubChem (CID 66936503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).