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

C27H24F3NO5S — CID 70662957

IUPAC2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCOc1cc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccc(C(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C27H24F3NO5S/c1-16(2)18-5-8-22(9-6-18)37(34,35)31-21(12-17-4-10-23(26(32)33)25(13-17)36-3)15-19-14-20(27(28,29)30)7-11-24(19)31/h4-11,13-16H,12H2,1-3H3,(H,32,33)
InChIKeyGKCLVFGJMWTUBR-UHFFFAOYSA-N
MW531.55 g/mol
LogP6.32
Rot. Bonds7

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

2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70662957) has the molecular formula C27H24F3NO5S and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70662957
Molecular FormulaC27H24F3NO5S
Molecular Weight531.55 g/mol
Exact Mass531.13
IUPAC Name2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCOc1cc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccc(C(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C27H24F3NO5S/c1-16(2)18-5-8-22(9-6-18)37(34,35)31-21(12-17-4-10-23(26(32)33)25(13-17)36-3)15-19-14-20(27(28,29)30)7-11-24(19)31/h4-11,13-16H,12H2,1-3H3,(H,32,33)
InChIKeyGKCLVFGJMWTUBR-UHFFFAOYSA-N
XLogP6.32
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70662957) is 2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is COc1cc(Cc2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccc(C(C)C)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is GKCLVFGJMWTUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5S/c1-16(2)18-5-8-22(9-6-18)37(34,35)31-21(12-17-4-10-23(26(32)33)25(13-17)36-3)15-19-14-20(27(28,29)30)7-11-24(19)31/h4-11,13-16H,12H2,1-3H3,(H,32,33).
What are the key properties of 2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 531.55 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70662957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).