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

C30H26FNO3S — CID 53301423

IUPAC2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole
SMILESCOc1cc(OC)cc(-c2c(Sc3ccccc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)c1
InChIInChI=1S/C30H26FNO3S/c1-32-27-12-10-19(20-11-13-28(35-4)26(31)17-20)16-25(27)30(36-24-8-6-5-7-9-24)29(32)21-14-22(33-2)18-23(15-21)34-3/h5-18H,1-4H3
InChIKeyWTGDLSIEORYVKD-UHFFFAOYSA-N
MW499.61 g/mol
LogP7.83
Rot. Bonds7

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

2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole (PubChem CID 53301423) has the molecular formula C30H26FNO3S and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole
PubChem CID53301423
Molecular FormulaC30H26FNO3S
Molecular Weight499.61 g/mol
Exact Mass499.16
IUPAC Name2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole
SMILESCOc1cc(OC)cc(-c2c(Sc3ccccc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)c1
InChIInChI=1S/C30H26FNO3S/c1-32-27-12-10-19(20-11-13-28(35-4)26(31)17-20)16-25(27)30(36-24-8-6-5-7-9-24)29(32)21-14-22(33-2)18-23(15-21)34-3/h5-18H,1-4H3
InChIKeyWTGDLSIEORYVKD-UHFFFAOYSA-N
XLogP7.83
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole (CID 53301423) is 2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole is COc1cc(OC)cc(-c2c(Sc3ccccc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole?
The InChIKey is WTGDLSIEORYVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO3S/c1-32-27-12-10-19(20-11-13-28(35-4)26(31)17-20)16-25(27)30(36-24-8-6-5-7-9-24)29(32)21-14-22(33-2)18-23(15-21)34-3/h5-18H,1-4H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole?
2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole has a molecular weight of 499.61 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole is sourced from PubChem (CID 53301423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).