5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole

C30H27NO4S2 — CID 23539089

IUPAC5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole
SMILESCOc1cc(-c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1-c1ccc(SC)cc1
InChIInChI=1S/C30H27NO4S2/c1-20-5-12-25(13-6-20)37(32,33)31-16-15-23-17-22(9-14-28(23)31)27-19-29(34-2)26(18-30(27)35-3)21-7-10-24(36-4)11-8-21/h5-19H,1-4H3
InChIKeyUHINAQXGGKPTOJ-UHFFFAOYSA-N
MW529.68 g/mol
LogP7.26
Rot. Bonds7

About 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole

5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 23539089) has the molecular formula C30H27NO4S2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole
PubChem CID23539089
Molecular FormulaC30H27NO4S2
Molecular Weight529.68 g/mol
Exact Mass529.14
IUPAC Name5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole
SMILESCOc1cc(-c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1-c1ccc(SC)cc1
InChIInChI=1S/C30H27NO4S2/c1-20-5-12-25(13-6-20)37(32,33)31-16-15-23-17-22(9-14-28(23)31)27-19-29(34-2)26(18-30(27)35-3)21-7-10-24(36-4)11-8-21/h5-19H,1-4H3
InChIKeyUHINAQXGGKPTOJ-UHFFFAOYSA-N
XLogP7.26
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole (CID 23539089) is 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole is COc1cc(-c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1-c1ccc(SC)cc1.
What is the InChIKey of 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is UHINAQXGGKPTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4S2/c1-20-5-12-25(13-6-20)37(32,33)31-16-15-23-17-22(9-14-28(23)31)27-19-29(34-2)26(18-30(27)35-3)21-7-10-24(36-4)11-8-21/h5-19H,1-4H3.
What are the key properties of 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole?
5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 529.68 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 23539089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).