6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole

C21H14BrF3N2O2S — CID 101101781

IUPAC6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(C(F)(F)F)ccn3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C21H14BrF3N2O2S/c1-13-2-5-16(6-3-13)30(28,29)27-12-18(17-7-4-15(22)11-20(17)27)19-10-14(8-9-26-19)21(23,24)25/h2-12H,1H3
InChIKeyMXCOSJXIEKSHHQ-UHFFFAOYSA-N
MW495.32 g/mol
LogP6.03
Rot. Bonds3

About 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole

6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole (PubChem CID 101101781) has the molecular formula C21H14BrF3N2O2S and a molecular weight of 495.32 g/mol. Its IUPAC name is 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole.

Molecular Properties

Compound Name6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
PubChem CID101101781
Molecular FormulaC21H14BrF3N2O2S
Molecular Weight495.32 g/mol
Exact Mass493.99
IUPAC Name6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(C(F)(F)F)ccn3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C21H14BrF3N2O2S/c1-13-2-5-16(6-3-13)30(28,29)27-12-18(17-7-4-15(22)11-20(17)27)19-10-14(8-9-26-19)21(23,24)25/h2-12H,1H3
InChIKeyMXCOSJXIEKSHHQ-UHFFFAOYSA-N
XLogP6.03
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.32
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 135238468
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
6-bromo-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 123815720
4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737083
(1R)-2-azido-1-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanol
CID 10884589
2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole
CID 175472341
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
CID 162405532
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole?
The IUPAC name of 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole (CID 101101781) is 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole.
What is the SMILES notation for 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole?
The canonical SMILES for 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole is Cc1ccc(S(=O)(=O)n2cc(-c3cc(C(F)(F)F)ccn3)c3ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole?
The InChIKey is MXCOSJXIEKSHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O2S/c1-13-2-5-16(6-3-13)30(28,29)27-12-18(17-7-4-15(22)11-20(17)27)19-10-14(8-9-26-19)21(23,24)25/h2-12H,1H3.
What are the key properties of 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole?
6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole has a molecular weight of 495.32 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole is sourced from PubChem (CID 101101781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).