2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid

C25H23Cl2NO5S — CID 58639189

IUPAC2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)(C)c3cc(-c4ccc(Cl)cc4Cl)ccc32)ccc1OCC(=O)O
InChIInChI=1S/C25H23Cl2NO5S/c1-15-10-18(6-9-23(15)33-13-24(29)30)34(31,32)28-14-25(2,3)20-11-16(4-8-22(20)28)19-7-5-17(26)12-21(19)27/h4-12H,13-14H2,1-3H3,(H,29,30)
InChIKeyDYAORQANGOXGIU-UHFFFAOYSA-N
MW520.43 g/mol
LogP5.92
Rot. Bonds6

About 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid

2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid (PubChem CID 58639189) has the molecular formula C25H23Cl2NO5S and a molecular weight of 520.43 g/mol. Its IUPAC name is 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
PubChem CID58639189
Molecular FormulaC25H23Cl2NO5S
Molecular Weight520.43 g/mol
Exact Mass519.07
IUPAC Name2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)(C)c3cc(-c4ccc(Cl)cc4Cl)ccc32)ccc1OCC(=O)O
InChIInChI=1S/C25H23Cl2NO5S/c1-15-10-18(6-9-23(15)33-13-24(29)30)34(31,32)28-14-25(2,3)20-11-16(4-8-22(20)28)19-7-5-17(26)12-21(19)27/h4-12H,13-14H2,1-3H3,(H,29,30)
InChIKeyDYAORQANGOXGIU-UHFFFAOYSA-N
XLogP5.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58639191
2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
CID 70673336
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58639209
2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne
CID 143321707
2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
CID 58639214
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 143321681
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4619509
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid (CID 58639189) is 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid is Cc1cc(S(=O)(=O)N2CC(C)(C)c3cc(-c4ccc(Cl)cc4Cl)ccc32)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid?
The InChIKey is DYAORQANGOXGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO5S/c1-15-10-18(6-9-23(15)33-13-24(29)30)34(31,32)28-14-25(2,3)20-11-16(4-8-22(20)28)19-7-5-17(26)12-21(19)27/h4-12H,13-14H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid?
2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid has a molecular weight of 520.43 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58639189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).