[2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate

C38H35F2N3O5S2 — CID 175573972

IUPAC[2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cccc(C(C)c2ccn(-c3cccc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccc(C)cc5)c4SC)c3)n2)c1F
InChIInChI=1S/C38H35F2N3O5S2/c1-6-24(3)38(44)48-34-12-8-11-29(35(34)40)25(4)32-18-19-42(41-32)26-9-7-10-27(21-26)47-36-31(39)22-33-30(37(36)49-5)17-20-43(33)50(45,46)28-15-13-23(2)14-16-28/h7-22,24-25H,6H2,1-5H3
InChIKeyIGELLYYRXBBZRV-UHFFFAOYSA-N
MW715.84 g/mol
LogP9.27
Rot. Bonds11

About [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate

[2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate (PubChem CID 175573972) has the molecular formula C38H35F2N3O5S2 and a molecular weight of 715.84 g/mol. Its IUPAC name is [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate
PubChem CID175573972
Molecular FormulaC38H35F2N3O5S2
Molecular Weight715.84 g/mol
Exact Mass715.20
IUPAC Name[2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cccc(C(C)c2ccn(-c3cccc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccc(C)cc5)c4SC)c3)n2)c1F
InChIInChI=1S/C38H35F2N3O5S2/c1-6-24(3)38(44)48-34-12-8-11-29(35(34)40)25(4)32-18-19-42(41-32)26-9-7-10-27(21-26)47-36-31(39)22-33-30(37(36)49-5)17-20-43(33)50(45,46)28-15-13-23(2)14-16-28/h7-22,24-25H,6H2,1-5H3
InChIKeyIGELLYYRXBBZRV-UHFFFAOYSA-N
XLogP9.27
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.84
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole
CID 171771317
4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole
CID 171076850
3-[3-[[2-[3-[4-dimethylphosphoryl-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-1,3-thiazol-4-yl]methyl]phenyl]propanoic acid
CID 167504761
3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]propan-1-ol
CID 176798887
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-(1,2,2-trifluoroethyl)indol-5-yl]oxybenzonitrile
CID 175573863
methyl 3-[6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindol-4-yl]-2,2-dimethylpropanoate
CID 176798944
(E)-1-[5-[4-bromo-6-fluoro-1-(4-methylphenyl)sulfonylindol-5-yl]oxy-2-fluorophenyl]-3-(dimethylamino)-2-methylprop-2-en-1-one
CID 171076526
2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfinylindol-5-yl]oxybenzonitrile
CID 167504395
(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one
CID 171079209
1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 86689856
methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504646

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate?
The IUPAC name of [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate (CID 175573972) is [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate.
What is the SMILES notation for [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate?
The canonical SMILES for [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1cccc(C(C)c2ccn(-c3cccc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccc(C)cc5)c4SC)c3)n2)c1F.
What is the InChIKey of [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate?
The InChIKey is IGELLYYRXBBZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F2N3O5S2/c1-6-24(3)38(44)48-34-12-8-11-29(35(34)40)25(4)32-18-19-42(41-32)26-9-7-10-27(21-26)47-36-31(39)22-33-30(37(36)49-5)17-20-43(33)50(45,46)28-15-13-23(2)14-16-28/h7-22,24-25H,6H2,1-5H3.
What are the key properties of [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate?
[2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate has a molecular weight of 715.84 g/mol, XLogP of 9.27, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[1-[1-[3-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindol-5-yl]oxyphenyl]pyrazol-3-yl]ethyl]phenyl] 2-methylbutanoate is sourced from PubChem (CID 175573972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).