5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole

C19H14BrN3O2S — CID 10002663

IUPAC5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncnc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H14BrN3O2S/c1-13-2-5-16(6-3-13)26(24,25)23-11-18(14-9-21-12-22-10-14)17-8-15(20)4-7-19(17)23/h2-12H,1H3
InChIKeyXALMSZHWSTXLTI-UHFFFAOYSA-N
MW428.31 g/mol
LogP4.41
Rot. Bonds3

About 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole

5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole (PubChem CID 10002663) has the molecular formula C19H14BrN3O2S and a molecular weight of 428.31 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole.

Molecular Properties

Compound Name5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
PubChem CID10002663
Molecular FormulaC19H14BrN3O2S
Molecular Weight428.31 g/mol
Exact Mass427.00
IUPAC Name5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncnc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H14BrN3O2S/c1-13-2-5-16(6-3-13)26(24,25)23-11-18(14-9-21-12-22-10-14)17-8-15(20)4-7-19(17)23/h2-12H,1H3
InChIKeyXALMSZHWSTXLTI-UHFFFAOYSA-N
XLogP4.41
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 135238468
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
CID 59699753
6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
CID 101101781
6-bromo-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 123815720
5-bromo-1-(4-methylphenyl)sulfonylindazole
CID 58137189
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole?
The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole (CID 10002663) is 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole.
What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole?
The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole is Cc1ccc(S(=O)(=O)n2cc(-c3cncnc3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole?
The InChIKey is XALMSZHWSTXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2S/c1-13-2-5-16(6-3-13)26(24,25)23-11-18(14-9-21-12-22-10-14)17-8-15(20)4-7-19(17)23/h2-12H,1H3.
What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole?
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole has a molecular weight of 428.31 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole is sourced from PubChem (CID 10002663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).