1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole

C28H23NS2 — CID 53301432

IUPAC1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole
SMILESCSc1ccc(-c2ccc3c(c2)c(Sc2ccccc2)c(-c2ccccc2)n3C)cc1
InChIInChI=1S/C28H23NS2/c1-29-26-18-15-22(20-13-16-23(30-2)17-14-20)19-25(26)28(31-24-11-7-4-8-12-24)27(29)21-9-5-3-6-10-21/h3-19H,1-2H3
InChIKeyNWKBUHAXLZVGOJ-UHFFFAOYSA-N
MW437.63 g/mol
LogP8.39
Rot. Bonds5

About 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole

1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole (PubChem CID 53301432) has the molecular formula C28H23NS2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole.

Molecular Properties

Compound Name1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole
PubChem CID53301432
Molecular FormulaC28H23NS2
Molecular Weight437.63 g/mol
Exact Mass437.13
IUPAC Name1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole
SMILESCSc1ccc(-c2ccc3c(c2)c(Sc2ccccc2)c(-c2ccccc2)n3C)cc1
InChIInChI=1S/C28H23NS2/c1-29-26-18-15-22(20-13-16-23(30-2)17-14-20)19-25(26)28(31-24-11-7-4-8-12-24)27(29)21-9-5-3-6-10-21/h3-19H,1-2H3
InChIKeyNWKBUHAXLZVGOJ-UHFFFAOYSA-N
XLogP8.39
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole?
The IUPAC name of 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole (CID 53301432) is 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole.
What is the SMILES notation for 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole?
The canonical SMILES for 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole is CSc1ccc(-c2ccc3c(c2)c(Sc2ccccc2)c(-c2ccccc2)n3C)cc1.
What is the InChIKey of 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole?
The InChIKey is NWKBUHAXLZVGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NS2/c1-29-26-18-15-22(20-13-16-23(30-2)17-14-20)19-25(26)28(31-24-11-7-4-8-12-24)27(29)21-9-5-3-6-10-21/h3-19H,1-2H3.
What are the key properties of 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole?
1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole has a molecular weight of 437.63 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methylsulfanylphenyl)-2-phenyl-3-phenylsulfanylindole is sourced from PubChem (CID 53301432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).