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

C28H26F3NO5S — CID 70662916

IUPAC3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1c(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2cccc(C(C)(C)C)c2)cccc1C(=O)O
InChIInChI=1S/C28H26F3NO5S/c1-27(2,3)19-8-6-9-22(16-19)38(35,36)32-21(14-17-7-5-10-23(26(33)34)25(17)37-4)15-18-13-20(28(29,30)31)11-12-24(18)32/h5-13,15-16H,14H2,1-4H3,(H,33,34)
InChIKeyKPCCNSYVEPTNCE-UHFFFAOYSA-N
MW545.58 g/mol
LogP6.49
Rot. Bonds6

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

3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid (PubChem CID 70662916) has the molecular formula C28H26F3NO5S and a molecular weight of 545.58 g/mol. Its IUPAC name is 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid
PubChem CID70662916
Molecular FormulaC28H26F3NO5S
Molecular Weight545.58 g/mol
Exact Mass545.15
IUPAC Name3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1c(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2cccc(C(C)(C)C)c2)cccc1C(=O)O
InChIInChI=1S/C28H26F3NO5S/c1-27(2,3)19-8-6-9-22(16-19)38(35,36)32-21(14-17-7-5-10-23(26(33)34)25(17)37-4)15-18-13-20(28(29,30)31)11-12-24(18)32/h5-13,15-16H,14H2,1-4H3,(H,33,34)
InChIKeyKPCCNSYVEPTNCE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid (CID 70662916) is 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid is COc1c(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2cccc(C(C)(C)C)c2)cccc1C(=O)O.
What is the InChIKey of 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is KPCCNSYVEPTNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO5S/c1-27(2,3)19-8-6-9-22(16-19)38(35,36)32-21(14-17-7-5-10-23(26(33)34)25(17)37-4)15-18-13-20(28(29,30)31)11-12-24(18)32/h5-13,15-16H,14H2,1-4H3,(H,33,34).
What are the key properties of 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid?
3-[[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 3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 70662916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).