1,6-dimethyl-2-(4-methylphenyl)sulfonylindole

C17H17NO2S — CID 155514608

IUPAC1,6-dimethyl-2-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)c2cc3ccc(C)cc3n2C)cc1
InChIInChI=1S/C17H17NO2S/c1-12-5-8-15(9-6-12)21(19,20)17-11-14-7-4-13(2)10-16(14)18(17)3/h4-11H,1-3H3
InChIKeyVATSBCZDVWSCED-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.63
Rot. Bonds2

About 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole

1,6-dimethyl-2-(4-methylphenyl)sulfonylindole (PubChem CID 155514608) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name1,6-dimethyl-2-(4-methylphenyl)sulfonylindole
PubChem CID155514608
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name1,6-dimethyl-2-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)c2cc3ccc(C)cc3n2C)cc1
InChIInChI=1S/C17H17NO2S/c1-12-5-8-15(9-6-12)21(19,20)17-11-14-7-4-13(2)10-16(14)18(17)3/h4-11H,1-3H3
InChIKeyVATSBCZDVWSCED-UHFFFAOYSA-N
XLogP3.63
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole?
The IUPAC name of 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole (CID 155514608) is 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)c2cc3ccc(C)cc3n2C)cc1.
What is the InChIKey of 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole?
The InChIKey is VATSBCZDVWSCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-12-5-8-15(9-6-12)21(19,20)17-11-14-7-4-13(2)10-16(14)18(17)3/h4-11H,1-3H3.
What are the key properties of 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole?
1,6-dimethyl-2-(4-methylphenyl)sulfonylindole has a molecular weight of 299.40 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 155514608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).