3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C27H24F3NO4S — CID 70664529

IUPAC3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3cccc(C(=O)O)c3)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C27H24F3NO4S/c1-26(2,3)20-8-5-9-23(16-20)36(34,35)31-22(13-17-6-4-7-18(12-17)25(32)33)15-19-14-21(27(28,29)30)10-11-24(19)31/h4-12,14-16H,13H2,1-3H3,(H,32,33)
InChIKeyHXYYTZYTOVNNBV-UHFFFAOYSA-N
MW515.55 g/mol
LogP6.48
Rot. Bonds5

About 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70664529) has the molecular formula C27H24F3NO4S and a molecular weight of 515.55 g/mol. Its IUPAC name is 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70664529
Molecular FormulaC27H24F3NO4S
Molecular Weight515.55 g/mol
Exact Mass515.14
IUPAC Name3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3cccc(C(=O)O)c3)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C27H24F3NO4S/c1-26(2,3)20-8-5-9-23(16-20)36(34,35)31-22(13-17-6-4-7-18(12-17)25(32)33)15-19-14-21(27(28,29)30)10-11-24(19)31/h4-12,14-16H,13H2,1-3H3,(H,32,33)
InChIKeyHXYYTZYTOVNNBV-UHFFFAOYSA-N
XLogP6.48
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid
CID 53303673
2-benzyl-1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indole
CID 141293462
[4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate
CID 90004796
4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662856
1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate
CID 162568202
2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662863
4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid
CID 71059626
2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 70662876
methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate
CID 44600156
N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine
CID 101493083
3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 141164528
5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
CID 70662923

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70664529) is 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is CC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3cccc(C(=O)O)c3)cc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is HXYYTZYTOVNNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4S/c1-26(2,3)20-8-5-9-23(16-20)36(34,35)31-22(13-17-6-4-7-18(12-17)25(32)33)15-19-14-21(27(28,29)30)10-11-24(19)31/h4-12,14-16H,13H2,1-3H3,(H,32,33).
What are the key properties of 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 515.55 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70664529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).