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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Related Compounds

2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 23627404
ethyl 3-(2-ethoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate
CID 68578655
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 23582412
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid
CID 11407637
2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 142613626
ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 153422648
2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
CID 18780521
ethyl 5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-3-(methanesulfonamidomethyl)indole-2-carboxylate
CID 68577919
ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate
CID 59350811
methyl 2-[2-methyl-1-[[4-methylsulfanyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
CID 142613619
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399

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).