3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole

C17H17NO3S2 — CID 22034354

IUPAC3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole
SMILESCOc1ccc(Sc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C17H17NO3S2/c1-11-17(22-13-6-4-12(21-2)5-7-13)15-9-8-14(23(3,19)20)10-16(15)18-11/h4-10,18H,1-3H3
InChIKeyVKZOHVGEVVBJLI-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.04
Rot. Bonds4

About 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole

3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole (PubChem CID 22034354) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole
PubChem CID22034354
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole
SMILESCOc1ccc(Sc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C17H17NO3S2/c1-11-17(22-13-6-4-12(21-2)5-7-13)15-9-8-14(23(3,19)20)10-16(15)18-11/h4-10,18H,1-3H3
InChIKeyVKZOHVGEVVBJLI-UHFFFAOYSA-N
XLogP4.04
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole (CID 22034354) is 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole is COc1ccc(Sc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole?
The InChIKey is VKZOHVGEVVBJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-11-17(22-13-6-4-12(21-2)5-7-13)15-9-8-14(23(3,19)20)10-16(15)18-11/h4-10,18H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole?
3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole has a molecular weight of 347.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-2-methyl-6-methylsulfonyl-1H-indole is sourced from PubChem (CID 22034354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).