1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione

C14H16N2O2S — CID 81309050

IUPAC1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(N3CCCSCC3)cc21
InChIInChI=1S/C14H16N2O2S/c1-15-12-9-10(16-5-2-7-19-8-6-16)3-4-11(12)13(17)14(15)18/h3-4,9H,2,5-8H2,1H3
InChIKeyZVKFEFCJDQOXTD-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.79
Rot. Bonds1

About 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione

1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione (PubChem CID 81309050) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione.

Molecular Properties

Compound Name1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione
PubChem CID81309050
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(N3CCCSCC3)cc21
InChIInChI=1S/C14H16N2O2S/c1-15-12-9-10(16-5-2-7-19-8-6-16)3-4-11(12)13(17)14(15)18/h3-4,9H,2,5-8H2,1H3
InChIKeyZVKFEFCJDQOXTD-UHFFFAOYSA-N
XLogP1.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione?
The IUPAC name of 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione (CID 81309050) is 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione.
What is the SMILES notation for 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione?
The canonical SMILES for 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione is CN1C(=O)C(=O)c2ccc(N3CCCSCC3)cc21.
What is the InChIKey of 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione?
The InChIKey is ZVKFEFCJDQOXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-15-12-9-10(16-5-2-7-19-8-6-16)3-4-11(12)13(17)14(15)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione?
1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione has a molecular weight of 276.36 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(1,4-thiazepan-4-yl)indole-2,3-dione is sourced from PubChem (CID 81309050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).