4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid

C28H26F3NO5S — CID 70663018

IUPAC4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2cccc(C(C)(C)C)c2)ccc1C(=O)O
InChIInChI=1S/C28H26F3NO5S/c1-27(2,3)19-6-5-7-22(16-19)38(35,36)32-21(12-17-8-10-23(26(33)34)25(13-17)37-4)15-18-14-20(28(29,30)31)9-11-24(18)32/h5-11,13-16H,12H2,1-4H3,(H,33,34)
InChIKeyCTSJNMDRLZTDGQ-UHFFFAOYSA-N
MW545.58 g/mol
LogP6.49
Rot. Bonds6

About 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid

4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid (PubChem CID 70663018) has the molecular formula C28H26F3NO5S and a molecular weight of 545.58 g/mol. Its IUPAC name is 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid
PubChem CID70663018
Molecular FormulaC28H26F3NO5S
Molecular Weight545.58 g/mol
Exact Mass545.15
IUPAC Name4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2cccc(C(C)(C)C)c2)ccc1C(=O)O
InChIInChI=1S/C28H26F3NO5S/c1-27(2,3)19-6-5-7-22(16-19)38(35,36)32-21(12-17-8-10-23(26(33)34)25(13-17)37-4)15-18-14-20(28(29,30)31)9-11-24(18)32/h5-11,13-16H,12H2,1-4H3,(H,33,34)
InChIKeyCTSJNMDRLZTDGQ-UHFFFAOYSA-N
XLogP6.49
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid (CID 70663018) is 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid is COc1cc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2cccc(C(C)(C)C)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is CTSJNMDRLZTDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO5S/c1-27(2,3)19-6-5-7-22(16-19)38(35,36)32-21(12-17-8-10-23(26(33)34)25(13-17)37-4)15-18-14-20(28(29,30)31)9-11-24(18)32/h5-11,13-16H,12H2,1-4H3,(H,33,34).
What are the key properties of 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid?
4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 545.58 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 70663018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).