4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C31H30F3NO4S — CID 174702742

IUPAC4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCCC(C)(C)c1ccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C31H30F3NO4S/c1-4-30(2,3)25-13-9-21(10-14-25)6-5-17-40(38,39)35-27(18-22-7-11-23(12-8-22)29(36)37)20-24-19-26(31(32,33)34)15-16-28(24)35/h5-16,19-20H,4,17-18H2,1-3H3,(H,36,37)
InChIKeyIISQZURHAGOORB-UHFFFAOYSA-N
MW569.65 g/mol
LogP7.53
Rot. Bonds9

About 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 174702742) has the molecular formula C31H30F3NO4S and a molecular weight of 569.65 g/mol. Its IUPAC name is 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID174702742
Molecular FormulaC31H30F3NO4S
Molecular Weight569.65 g/mol
Exact Mass569.18
IUPAC Name4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCCC(C)(C)c1ccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C31H30F3NO4S/c1-4-30(2,3)25-13-9-21(10-14-25)6-5-17-40(38,39)35-27(18-22-7-11-23(12-8-22)29(36)37)20-24-19-26(31(32,33)34)15-16-28(24)35/h5-16,19-20H,4,17-18H2,1-3H3,(H,36,37)
InChIKeyIISQZURHAGOORB-UHFFFAOYSA-N
XLogP7.53
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 174702742) is 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is CCC(C)(C)c1ccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is IISQZURHAGOORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO4S/c1-4-30(2,3)25-13-9-21(10-14-25)6-5-17-40(38,39)35-27(18-22-7-11-23(12-8-22)29(36)37)20-24-19-26(31(32,33)34)15-16-28(24)35/h5-16,19-20H,4,17-18H2,1-3H3,(H,36,37).
What are the key properties of 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 569.65 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[4-(2-methylbutan-2-yl)phenyl]prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 174702742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).