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

C13H13ClN2O2S — CID 79336016

IUPAC5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione
SMILESCN(c1cc2c(cc1Cl)C(=O)C(=O)N2)C1CCSC1
InChIInChI=1S/C13H13ClN2O2S/c1-16(7-2-3-19-6-7)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7H,2-3,6H2,1H3,(H,15,17,18)
InChIKeyQCGJBTMOUVYFSO-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.42
Rot. Bonds2

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

5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione (PubChem CID 79336016) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione
PubChem CID79336016
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione
SMILESCN(c1cc2c(cc1Cl)C(=O)C(=O)N2)C1CCSC1
InChIInChI=1S/C13H13ClN2O2S/c1-16(7-2-3-19-6-7)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7H,2-3,6H2,1H3,(H,15,17,18)
InChIKeyQCGJBTMOUVYFSO-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione
CID 79336093
5-chloro-6-[methyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
CID 79336228
5-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
CID 79336851
5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
CID 79342746
5-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
CID 79342747
5-chloro-6-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
CID 79342748
5-chloro-6-(4-fluoro-N-methylanilino)-1H-indole-2,3-dione
CID 79342754
5-chloro-6-(2-fluoro-N-methylanilino)-1H-indole-2,3-dione
CID 79342758
5-chloro-6-(3-fluoro-N-methylanilino)-1H-indole-2,3-dione
CID 79342759
6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione
CID 80728735
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-5-fluoro-1H-indole-2,3-dione
CID 80729513
5-fluoro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione
CID 80747560

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione (CID 79336016) is 5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione is CN(c1cc2c(cc1Cl)C(=O)C(=O)N2)C1CCSC1.
What is the InChIKey of 5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione?
The InChIKey is QCGJBTMOUVYFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-16(7-2-3-19-6-7)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7H,2-3,6H2,1H3,(H,15,17,18).
What are the key properties of 5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione?
5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione has a molecular weight of 296.78 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[methyl(thiolan-3-yl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 79336016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).