5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione

C12H13ClN2O2S — CID 112660421

IUPAC5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione
SMILESCSCCN(C)c1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C12H13ClN2O2S/c1-15(3-4-18-2)10-6-9-7(5-8(10)13)11(16)12(17)14-9/h5-6H,3-4H2,1-2H3,(H,14,16,17)
InChIKeyDFAHDVKVJZGJRX-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.27
Rot. Bonds4

About 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione

5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione (PubChem CID 112660421) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione
PubChem CID112660421
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione
SMILESCSCCN(C)c1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C12H13ClN2O2S/c1-15(3-4-18-2)10-6-9-7(5-8(10)13)11(16)12(17)14-9/h5-6H,3-4H2,1-2H3,(H,14,16,17)
InChIKeyDFAHDVKVJZGJRX-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione (CID 112660421) is 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione is CSCCN(C)c1cc2c(cc1Cl)C(=O)C(=O)N2.
What is the InChIKey of 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione?
The InChIKey is DFAHDVKVJZGJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-15(3-4-18-2)10-6-9-7(5-8(10)13)11(16)12(17)14-9/h5-6H,3-4H2,1-2H3,(H,14,16,17).
What are the key properties of 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione?
5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione has a molecular weight of 284.77 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[methyl(2-methylsulfanylethyl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 112660421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).