4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole

C23H18F3NO2S2 — CID 175784563

IUPAC4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole
SMILES[2H]c1cc(C(F)(F)F)cc2c1c(-c1ccccc1)c(SC)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18F3NO2S2/c1-15-8-11-18(12-9-15)31(28,29)27-20-14-17(23(24,25)26)10-13-19(20)21(22(27)30-2)16-6-4-3-5-7-16/h3-14H,1-2H3/i13D
InChIKeyLJFYPZHNWQJYNV-YSOHJTORSA-N
MW462.54 g/mol
LogP6.59
Rot. Bonds4

About 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole

4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole (PubChem CID 175784563) has the molecular formula C23H18F3NO2S2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole.

Molecular Properties

Compound Name4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole
PubChem CID175784563
Molecular FormulaC23H18F3NO2S2
Molecular Weight462.54 g/mol
Exact Mass462.08
IUPAC Name4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole
SMILES[2H]c1cc(C(F)(F)F)cc2c1c(-c1ccccc1)c(SC)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18F3NO2S2/c1-15-8-11-18(12-9-15)31(28,29)27-20-14-17(23(24,25)26)10-13-19(20)21(22(27)30-2)16-6-4-3-5-7-16/h3-14H,1-2H3/i13D
InChIKeyLJFYPZHNWQJYNV-YSOHJTORSA-N
XLogP6.59
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
CID 175784604
5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
CID 175784611
1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
CID 134950378
5-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole-2-carbaldehyde
CID 54751837
1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole
CID 177413568
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one
CID 102150027
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
6-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 138983532
N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide
CID 166443859
N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine
CID 101493083

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole?
The IUPAC name of 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole (CID 175784563) is 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole.
What is the SMILES notation for 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole?
The canonical SMILES for 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole is [2H]c1cc(C(F)(F)F)cc2c1c(-c1ccccc1)c(SC)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole?
The InChIKey is LJFYPZHNWQJYNV-YSOHJTORSA-N. The full InChI is InChI=1S/C23H18F3NO2S2/c1-15-8-11-18(12-9-15)31(28,29)27-20-14-17(23(24,25)26)10-13-19(20)21(22(27)30-2)16-6-4-3-5-7-16/h3-14H,1-2H3/i13D.
What are the key properties of 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole?
4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole has a molecular weight of 462.54 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole is sourced from PubChem (CID 175784563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).