3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole

C22H19NO3S — CID 10452212

IUPAC3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H19NO3S/c1-26-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(14-10-16)27(2,24)25/h3-14,23H,1-2H3
InChIKeyCOKDBCCJSNVXKO-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.91
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole

3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole (PubChem CID 10452212) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole
PubChem CID10452212
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H19NO3S/c1-26-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(14-10-16)27(2,24)25/h3-14,23H,1-2H3
InChIKeyCOKDBCCJSNVXKO-UHFFFAOYSA-N
XLogP4.91
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole (CID 10452212) is 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole is COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
The InChIKey is COKDBCCJSNVXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-26-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(14-10-16)27(2,24)25/h3-14,23H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole has a molecular weight of 377.47 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-1H-indole is sourced from PubChem (CID 10452212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).