6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione

C17H15NO2S — CID 81301272

IUPAC6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione
SMILESCc1ccc(C)c(Sc2ccc3c(c2)N(C)C(=O)C3=O)c1
InChIInChI=1S/C17H15NO2S/c1-10-4-5-11(2)15(8-10)21-12-6-7-13-14(9-12)18(3)17(20)16(13)19/h4-9H,1-3H3
InChIKeyKMFPVFVHKHBNND-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.61
Rot. Bonds2

About 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione

6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione (PubChem CID 81301272) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione
PubChem CID81301272
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione
SMILESCc1ccc(C)c(Sc2ccc3c(c2)N(C)C(=O)C3=O)c1
InChIInChI=1S/C17H15NO2S/c1-10-4-5-11(2)15(8-10)21-12-6-7-13-14(9-12)18(3)17(20)16(13)19/h4-9H,1-3H3
InChIKeyKMFPVFVHKHBNND-UHFFFAOYSA-N
XLogP3.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione?
The IUPAC name of 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione (CID 81301272) is 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione.
What is the SMILES notation for 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione?
The canonical SMILES for 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione is Cc1ccc(C)c(Sc2ccc3c(c2)N(C)C(=O)C3=O)c1.
What is the InChIKey of 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione?
The InChIKey is KMFPVFVHKHBNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-10-4-5-11(2)15(8-10)21-12-6-7-13-14(9-12)18(3)17(20)16(13)19/h4-9H,1-3H3.
What are the key properties of 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione?
6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione has a molecular weight of 297.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)sulfanyl-1-methylindole-2,3-dione is sourced from PubChem (CID 81301272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).