2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid

C27H25F3N2O6S — CID 162585322

IUPAC2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid
SMILESCCc1cc(C)ccc1S(=O)(=O)Nc1c(Oc2ccc(CC(=O)O)cc2OC)ccc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C27H25F3N2O6S/c1-4-17-11-15(2)5-10-23(17)39(35,36)32-26-18-14-24(27(28,29)30)31-19(18)7-9-21(26)38-20-8-6-16(13-25(33)34)12-22(20)37-3/h5-12,14,31-32H,4,13H2,1-3H3,(H,33,34)
InChIKeyKWTQGLJVUVCPKU-UHFFFAOYSA-N
MW562.57 g/mol
LogP6.29
Rot. Bonds9

About 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid

2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid (PubChem CID 162585322) has the molecular formula C27H25F3N2O6S and a molecular weight of 562.57 g/mol. Its IUPAC name is 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid
PubChem CID162585322
Molecular FormulaC27H25F3N2O6S
Molecular Weight562.57 g/mol
Exact Mass562.14
IUPAC Name2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid
SMILESCCc1cc(C)ccc1S(=O)(=O)Nc1c(Oc2ccc(CC(=O)O)cc2OC)ccc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C27H25F3N2O6S/c1-4-17-11-15(2)5-10-23(17)39(35,36)32-26-18-14-24(27(28,29)30)31-19(18)7-9-21(26)38-20-8-6-16(13-25(33)34)12-22(20)37-3/h5-12,14,31-32H,4,13H2,1-3H3,(H,33,34)
InChIKeyKWTQGLJVUVCPKU-UHFFFAOYSA-N
XLogP6.29
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[4-[(2,4-dichlorophenyl)sulfonylamino]-7-fluoro-2-methyl-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid
CID 59864790
2-[3-[(2-ethyl-6-methylphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47072178
2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid
CID 123669554
2-[3-[(4-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 56816264
2-[3-[(3-fluoro-4-methylphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060132
2-[3-[(3,4-difluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060127
2-[3-[(2,5-difluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060124
2-[3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060143
2-[3-[(2-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060136
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
1-(4-ethyl-2-methoxyphenoxy)-2-fluoro-4-methylbenzene
CID 143582804
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid (CID 162585322) is 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid is CCc1cc(C)ccc1S(=O)(=O)Nc1c(Oc2ccc(CC(=O)O)cc2OC)ccc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid?
The InChIKey is KWTQGLJVUVCPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O6S/c1-4-17-11-15(2)5-10-23(17)39(35,36)32-26-18-14-24(27(28,29)30)31-19(18)7-9-21(26)38-20-8-6-16(13-25(33)34)12-22(20)37-3/h5-12,14,31-32H,4,13H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid?
2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid has a molecular weight of 562.57 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 162585322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).