2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C26H21ClF3NO4S — CID 70662937

IUPAC2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)c(Cl)c3)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C26H21ClF3NO4S/c1-15(2)17-4-7-21(8-5-17)36(34,35)31-20(11-16-3-9-22(25(32)33)23(27)12-16)14-18-13-19(26(28,29)30)6-10-24(18)31/h3-10,12-15H,11H2,1-2H3,(H,32,33)
InChIKeyARFBCTSWYWGEFP-UHFFFAOYSA-N
MW535.97 g/mol
LogP6.96
Rot. Bonds6

About 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70662937) has the molecular formula C26H21ClF3NO4S and a molecular weight of 535.97 g/mol. Its IUPAC name is 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70662937
Molecular FormulaC26H21ClF3NO4S
Molecular Weight535.97 g/mol
Exact Mass535.08
IUPAC Name2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)c(Cl)c3)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C26H21ClF3NO4S/c1-15(2)17-4-7-21(8-5-17)36(34,35)31-20(11-16-3-9-22(25(32)33)23(27)12-16)14-18-13-19(26(28,29)30)6-10-24(18)31/h3-10,12-15H,11H2,1-2H3,(H,32,33)
InChIKeyARFBCTSWYWGEFP-UHFFFAOYSA-N
XLogP6.96
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.97
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70662937) is 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is CC(C)c1ccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)c(Cl)c3)cc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is ARFBCTSWYWGEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO4S/c1-15(2)17-4-7-21(8-5-17)36(34,35)31-20(11-16-3-9-22(25(32)33)23(27)12-16)14-18-13-19(26(28,29)30)6-10-24(18)31/h3-10,12-15H,11H2,1-2H3,(H,32,33).
What are the key properties of 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 535.97 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70662937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).