4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C26H22F3NO4S — CID 51001878

IUPAC4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCC(C)c1cccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C26H22F3NO4S/c1-16(2)19-4-3-5-23(15-19)35(33,34)30-22(12-17-6-8-18(9-7-17)25(31)32)14-20-13-21(26(27,28)29)10-11-24(20)30/h3-11,13-16H,12H2,1-2H3,(H,31,32)
InChIKeyROSKYXAZUFLFLR-UHFFFAOYSA-N
MW501.53 g/mol
LogP6.31
Rot. Bonds6

About 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 51001878) has the molecular formula C26H22F3NO4S and a molecular weight of 501.53 g/mol. Its IUPAC name is 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID51001878
Molecular FormulaC26H22F3NO4S
Molecular Weight501.53 g/mol
Exact Mass501.12
IUPAC Name4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCC(C)c1cccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C26H22F3NO4S/c1-16(2)19-4-3-5-23(15-19)35(33,34)30-22(12-17-6-8-18(9-7-17)25(31)32)14-20-13-21(26(27,28)29)10-11-24(20)30/h3-11,13-16H,12H2,1-2H3,(H,31,32)
InChIKeyROSKYXAZUFLFLR-UHFFFAOYSA-N
XLogP6.31
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 51001878) is 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is CC(C)c1cccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is ROSKYXAZUFLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4S/c1-16(2)19-4-3-5-23(15-19)35(33,34)30-22(12-17-6-8-18(9-7-17)25(31)32)14-20-13-21(26(27,28)29)10-11-24(20)30/h3-11,13-16H,12H2,1-2H3,(H,31,32).
What are the key properties of 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 501.53 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 51001878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).