5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole

C22H18BrNO2S2 — CID 175784611

IUPAC5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
SMILES[2H]c1c(Br)ccc2c1c(-c1ccccc1)c(SC)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H18BrNO2S2/c1-15-8-11-18(12-9-15)28(25,26)24-20-13-10-17(23)14-19(20)21(22(24)27-2)16-6-4-3-5-7-16/h3-14H,1-2H3/i14D
InChIKeyIARAUUDXJJLMQO-FCFVPJCTSA-N
MW473.44 g/mol
LogP6.34
Rot. Bonds4

About 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole

5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole (PubChem CID 175784611) has the molecular formula C22H18BrNO2S2 and a molecular weight of 473.44 g/mol. Its IUPAC name is 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole.

Molecular Properties

Compound Name5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
PubChem CID175784611
Molecular FormulaC22H18BrNO2S2
Molecular Weight473.44 g/mol
Exact Mass472.00
IUPAC Name5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole
SMILES[2H]c1c(Br)ccc2c1c(-c1ccccc1)c(SC)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H18BrNO2S2/c1-15-8-11-18(12-9-15)28(25,26)24-20-13-10-17(23)14-19(20)21(22(24)27-2)16-6-4-3-5-7-16/h3-14H,1-2H3/i14D
InChIKeyIARAUUDXJJLMQO-FCFVPJCTSA-N
XLogP6.34
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 56.34
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
4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole
CID 175784563
5-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole-2-carbaldehyde
CID 54751837
3-(4-bromophenyl)-2-ethenyl-1-(4-methylphenyl)sulfonylindole
CID 139187424
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
3-bromo-9-(4-methylphenyl)sulfonyl-6-(9-phenylfluoren-9-yl)carbazole
CID 177279524
3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 175597794
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
6-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 138983532
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole?
The IUPAC name of 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole (CID 175784611) is 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole.
What is the SMILES notation for 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole?
The canonical SMILES for 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole is [2H]c1c(Br)ccc2c1c(-c1ccccc1)c(SC)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole?
The InChIKey is IARAUUDXJJLMQO-FCFVPJCTSA-N. The full InChI is InChI=1S/C22H18BrNO2S2/c1-15-8-11-18(12-9-15)28(25,26)24-20-13-10-17(23)14-19(20)21(22(24)27-2)16-6-4-3-5-7-16/h3-14H,1-2H3/i14D.
What are the key properties of 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole?
5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole has a molecular weight of 473.44 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenylindole is sourced from PubChem (CID 175784611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).