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

C26H23F3N2O4S — CID 51030861

IUPAC5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3cncc(C(=O)O)c3)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C26H23F3N2O4S/c1-25(2,3)19-5-4-6-22(13-19)36(34,35)31-21(10-16-9-18(24(32)33)15-30-14-16)12-17-11-20(26(27,28)29)7-8-23(17)31/h4-9,11-15H,10H2,1-3H3,(H,32,33)
InChIKeyOJPWNWDQSVEPCD-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.88
Rot. Bonds5

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

5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 51030861) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid
PubChem CID51030861
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3cncc(C(=O)O)c3)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C26H23F3N2O4S/c1-25(2,3)19-5-4-6-22(13-19)36(34,35)31-21(10-16-9-18(24(32)33)15-30-14-16)12-17-11-20(26(27,28)29)7-8-23(17)31/h4-9,11-15H,10H2,1-3H3,(H,32,33)
InChIKeyOJPWNWDQSVEPCD-UHFFFAOYSA-N
XLogP5.88
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid (CID 51030861) is 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid is CC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3cncc(C(=O)O)c3)cc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is OJPWNWDQSVEPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-25(2,3)19-5-4-6-22(13-19)36(34,35)31-21(10-16-9-18(24(32)33)15-30-14-16)12-17-11-20(26(27,28)29)7-8-23(17)31/h4-9,11-15H,10H2,1-3H3,(H,32,33).
What are the key properties of 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid?
5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 516.54 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 51030861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).