4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole

C26H20FN3O3S — CID 171076850

IUPAC4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole
SMILESC=Cc1c(Oc2cccc(-c3ccn[nH]3)c2)c(F)cc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H20FN3O3S/c1-3-21-22-12-14-30(34(31,32)20-9-7-17(2)8-10-20)25(22)16-23(27)26(21)33-19-6-4-5-18(15-19)24-11-13-28-29-24/h3-16H,1H2,2H3,(H,28,29)
InChIKeyNPYHWRCJRLMIBM-UHFFFAOYSA-N
MW473.53 g/mol
LogP6.15
Rot. Bonds6

About 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole

4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole (PubChem CID 171076850) has the molecular formula C26H20FN3O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole.

Molecular Properties

Compound Name4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole
PubChem CID171076850
Molecular FormulaC26H20FN3O3S
Molecular Weight473.53 g/mol
Exact Mass473.12
IUPAC Name4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole
SMILESC=Cc1c(Oc2cccc(-c3ccn[nH]3)c2)c(F)cc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H20FN3O3S/c1-3-21-22-12-14-30(34(31,32)20-9-7-17(2)8-10-20)25(22)16-23(27)26(21)33-19-6-4-5-18(15-19)24-11-13-28-29-24/h3-16H,1H2,2H3,(H,28,29)
InChIKeyNPYHWRCJRLMIBM-UHFFFAOYSA-N
XLogP6.15
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole?
The IUPAC name of 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole (CID 171076850) is 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole.
What is the SMILES notation for 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole?
The canonical SMILES for 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole is C=Cc1c(Oc2cccc(-c3ccn[nH]3)c2)c(F)cc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole?
The InChIKey is NPYHWRCJRLMIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3S/c1-3-21-22-12-14-30(34(31,32)20-9-7-17(2)8-10-20)25(22)16-23(27)26(21)33-19-6-4-5-18(15-19)24-11-13-28-29-24/h3-16H,1H2,2H3,(H,28,29).
What are the key properties of 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole?
4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole has a molecular weight of 473.53 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole is sourced from PubChem (CID 171076850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).