1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine

C11H16N2O4S2 — CID 114456040

IUPAC1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCc2cccc(N)c21
InChIInChI=1S/C11H16N2O4S2/c1-18(14,15)7-8-19(16,17)13-6-5-9-3-2-4-10(12)11(9)13/h2-4H,5-8,12H2,1H3
InChIKeyQJDWPIJIKYCJJQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.01
Rot. Bonds4

About 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine

1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine (PubChem CID 114456040) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine
PubChem CID114456040
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCc2cccc(N)c21
InChIInChI=1S/C11H16N2O4S2/c1-18(14,15)7-8-19(16,17)13-6-5-9-3-2-4-10(12)11(9)13/h2-4H,5-8,12H2,1H3
InChIKeyQJDWPIJIKYCJJQ-UHFFFAOYSA-N
XLogP0.01
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine?
The IUPAC name of 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine (CID 114456040) is 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine?
The canonical SMILES for 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine is CS(=O)(=O)CCS(=O)(=O)N1CCc2cccc(N)c21.
What is the InChIKey of 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine?
The InChIKey is QJDWPIJIKYCJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-18(14,15)7-8-19(16,17)13-6-5-9-3-2-4-10(12)11(9)13/h2-4H,5-8,12H2,1H3.
What are the key properties of 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine?
1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine has a molecular weight of 304.39 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-7-amine is sourced from PubChem (CID 114456040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).