4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C25H16F3NO5S — CID 70663011

IUPAC4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H16F3NO5S/c26-25(27,28)19-9-10-21-18(12-19)13-20(11-15-5-7-16(8-6-15)24(30)31)29(21)35(32,33)23-14-17-3-1-2-4-22(17)34-23/h1-10,12-14H,11H2,(H,30,31)
InChIKeyZALXRTOBEPGJEO-UHFFFAOYSA-N
MW499.47 g/mol
LogP5.93
Rot. Bonds5

About 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70663011) has the molecular formula C25H16F3NO5S and a molecular weight of 499.47 g/mol. Its IUPAC name is 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70663011
Molecular FormulaC25H16F3NO5S
Molecular Weight499.47 g/mol
Exact Mass499.07
IUPAC Name4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H16F3NO5S/c26-25(27,28)19-9-10-21-18(12-19)13-20(11-15-5-7-16(8-6-15)24(30)31)29(21)35(32,33)23-14-17-3-1-2-4-22(17)34-23/h1-10,12-14H,11H2,(H,30,31)
InChIKeyZALXRTOBEPGJEO-UHFFFAOYSA-N
XLogP5.93
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-Methoxyphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 137637955
4-[1-[3-(Trifluoromethoxy)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 137639724
4-[1-(3-Methoxyphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 137648584
4-[1-[4-(Trifluoromethoxy)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 137659246
7-Phenylsulfonyl-7H-benzofurano[2,3-b]carbazole
CID 53349722
1-(1-benzofuran-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 24743669
1-(1-benzofuran-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
CID 24743670
5-[1-(3-(1,1-dimethylethyl)-benzenesulfonyl)-5-trifluoromethyl-1H-indol-2-ylmethyl]-furan-2-carboxylic acid
CID 51030487
5-[[1-(3-Tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid
CID 51030859
(2R)-2-[[7-(5-fluoro-1H-indol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 68499454
Methyl 3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]propanoate
CID 68676080
4-[1-(2,3-Dihydro-1-benzofuran-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 68676936

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70663011) is 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is ZALXRTOBEPGJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO5S/c26-25(27,28)19-9-10-21-18(12-19)13-20(11-15-5-7-16(8-6-15)24(30)31)29(21)35(32,33)23-14-17-3-1-2-4-22(17)34-23/h1-10,12-14H,11H2,(H,30,31).
What are the key properties of 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 499.47 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70663011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).