2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid

C27H26F3NO5S — CID 58639214

IUPAC2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC(C(C)C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1OCC(=O)O
InChIInChI=1S/C27H26F3NO5S/c1-16(2)23-14-31(37(34,35)21-9-11-25(17(3)12-21)36-15-26(32)33)24-10-6-19(13-22(23)24)18-4-7-20(8-5-18)27(28,29)30/h4-13,16,23H,14-15H2,1-3H3,(H,32,33)
InChIKeyXBRBZPSCQJVZBC-UHFFFAOYSA-N
MW533.57 g/mol
LogP6.09
Rot. Bonds7

About 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid

2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid (PubChem CID 58639214) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
PubChem CID58639214
Molecular FormulaC27H26F3NO5S
Molecular Weight533.57 g/mol
Exact Mass533.15
IUPAC Name2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC(C(C)C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1OCC(=O)O
InChIInChI=1S/C27H26F3NO5S/c1-16(2)23-14-31(37(34,35)21-9-11-25(17(3)12-21)36-15-26(32)33)24-10-6-19(13-22(23)24)18-4-7-20(8-5-18)27(28,29)30/h4-13,16,23H,14-15H2,1-3H3,(H,32,33)
InChIKeyXBRBZPSCQJVZBC-UHFFFAOYSA-N
XLogP6.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol
CID 143321733
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 143321681
2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58901940
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
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-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid
CID 10161080
2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58639191
2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
CID 18448360

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid (CID 58639214) is 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid is Cc1cc(S(=O)(=O)N2CC(C(C)C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid?
The InChIKey is XBRBZPSCQJVZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c1-16(2)23-14-31(37(34,35)21-9-11-25(17(3)12-21)36-15-26(32)33)24-10-6-19(13-22(23)24)18-4-7-20(8-5-18)27(28,29)30/h4-13,16,23H,14-15H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid?
2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid has a molecular weight of 533.57 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid is sourced from PubChem (CID 58639214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).