[5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol

C22H16BrF3N2O3S — CID 126556069

IUPAC[5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
SMILESCc1ccc(S(=O)(=O)n2c(C(O)c3ccc(C(F)(F)F)cn3)cc3cc(Br)ccc32)cc1
InChIInChI=1S/C22H16BrF3N2O3S/c1-13-2-6-17(7-3-13)32(30,31)28-19-9-5-16(23)10-14(19)11-20(28)21(29)18-8-4-15(12-27-18)22(24,25)26/h2-12,21,29H,1H3
InChIKeyUJZMYQBERAMRJH-UHFFFAOYSA-N
MW525.35 g/mol
LogP5.44
Rot. Bonds4

About [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol

[5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol (PubChem CID 126556069) has the molecular formula C22H16BrF3N2O3S and a molecular weight of 525.35 g/mol. Its IUPAC name is [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
PubChem CID126556069
Molecular FormulaC22H16BrF3N2O3S
Molecular Weight525.35 g/mol
Exact Mass524.00
IUPAC Name[5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
SMILESCc1ccc(S(=O)(=O)n2c(C(O)c3ccc(C(F)(F)F)cn3)cc3cc(Br)ccc32)cc1
InChIInChI=1S/C22H16BrF3N2O3S/c1-13-2-6-17(7-3-13)32(30,31)28-19-9-5-16(23)10-14(19)11-20(28)21(29)18-8-4-15(12-27-18)22(24,25)26/h2-12,21,29H,1H3
InChIKeyUJZMYQBERAMRJH-UHFFFAOYSA-N
XLogP5.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?
The IUPAC name of [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol (CID 126556069) is [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol.
What is the SMILES notation for [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?
The canonical SMILES for [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol is Cc1ccc(S(=O)(=O)n2c(C(O)c3ccc(C(F)(F)F)cn3)cc3cc(Br)ccc32)cc1.
What is the InChIKey of [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?
The InChIKey is UJZMYQBERAMRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N2O3S/c1-13-2-6-17(7-3-13)32(30,31)28-19-9-5-16(23)10-14(19)11-20(28)21(29)18-8-4-15(12-27-18)22(24,25)26/h2-12,21,29H,1H3.
What are the key properties of [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?
[5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol has a molecular weight of 525.35 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-(4-methylphenyl)sulfonylindol-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol is sourced from PubChem (CID 126556069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).