2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid

C28H28F3NO5S — CID 143321681

IUPAC2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
SMILESCCC1CN(S(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)c2c(C)cc(-c3ccc(C(F)(F)F)cc3)c(C)c21
InChIInChI=1S/C28H28F3NO5S/c1-5-19-14-32(38(35,36)22-10-11-24(16(2)12-22)37-15-25(33)34)27-17(3)13-23(18(4)26(19)27)20-6-8-21(9-7-20)28(29,30)31/h6-13,19H,5,14-15H2,1-4H3,(H,33,34)
InChIKeyNFOMEWBSXJIKFH-UHFFFAOYSA-N
MW547.60 g/mol
LogP6.46
Rot. Bonds7

About 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid

2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid (PubChem CID 143321681) has the molecular formula C28H28F3NO5S and a molecular weight of 547.60 g/mol. Its IUPAC name is 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
PubChem CID143321681
Molecular FormulaC28H28F3NO5S
Molecular Weight547.60 g/mol
Exact Mass547.16
IUPAC Name2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
SMILESCCC1CN(S(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)c2c(C)cc(-c3ccc(C(F)(F)F)cc3)c(C)c21
InChIInChI=1S/C28H28F3NO5S/c1-5-19-14-32(38(35,36)22-10-11-24(16(2)12-22)37-15-25(33)34)27-17(3)13-23(18(4)26(19)27)20-6-8-21(9-7-20)28(29,30)31/h6-13,19H,5,14-15H2,1-4H3,(H,33,34)
InChIKeyNFOMEWBSXJIKFH-UHFFFAOYSA-N
XLogP6.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
CID 58639214
ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate
CID 58639145
2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58901940
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid
CID 162550436
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 18448377
2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid
CID 10113892
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58639209
2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 58639189
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid (CID 143321681) is 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid is CCC1CN(S(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)c2c(C)cc(-c3ccc(C(F)(F)F)cc3)c(C)c21.
What is the InChIKey of 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid?
The InChIKey is NFOMEWBSXJIKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5S/c1-5-19-14-32(38(35,36)22-10-11-24(16(2)12-22)37-15-25(33)34)27-17(3)13-23(18(4)26(19)27)20-6-8-21(9-7-20)28(29,30)31/h6-13,19H,5,14-15H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid?
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid has a molecular weight of 547.60 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 143321681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).