5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole

C29H24FNO2S — CID 53301436

IUPAC5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole
SMILESCOc1ccc(-c2c(Sc3ccccc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)cc1
InChIInChI=1S/C29H24FNO2S/c1-31-26-15-11-20(21-12-16-27(33-3)25(30)18-21)17-24(26)29(34-23-7-5-4-6-8-23)28(31)19-9-13-22(32-2)14-10-19/h4-18H,1-3H3
InChIKeyWTEOKKPHDOWDFW-UHFFFAOYSA-N
MW469.58 g/mol
LogP7.82
Rot. Bonds6

About 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole

5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole (PubChem CID 53301436) has the molecular formula C29H24FNO2S and a molecular weight of 469.58 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole
PubChem CID53301436
Molecular FormulaC29H24FNO2S
Molecular Weight469.58 g/mol
Exact Mass469.15
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole
SMILESCOc1ccc(-c2c(Sc3ccccc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)cc1
InChIInChI=1S/C29H24FNO2S/c1-31-26-15-11-20(21-12-16-27(33-3)25(30)18-21)17-24(26)29(34-23-7-5-4-6-8-23)28(31)19-9-13-22(32-2)14-10-19/h4-18H,1-3H3
InChIKeyWTEOKKPHDOWDFW-UHFFFAOYSA-N
XLogP7.82
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole (CID 53301436) is 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole is COc1ccc(-c2c(Sc3ccccc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)cc1.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole?
The InChIKey is WTEOKKPHDOWDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO2S/c1-31-26-15-11-20(21-12-16-27(33-3)25(30)18-21)17-24(26)29(34-23-7-5-4-6-8-23)28(31)19-9-13-22(32-2)14-10-19/h4-18H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole?
5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole has a molecular weight of 469.58 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole is sourced from PubChem (CID 53301436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).