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

C12H10ClF3N2O2 — CID 79336093

IUPAC5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione
SMILESCN(CCC(F)(F)F)c1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C12H10ClF3N2O2/c1-18(3-2-12(14,15)16)9-5-8-6(4-7(9)13)10(19)11(20)17-8/h4-5H,2-3H2,1H3,(H,17,19,20)
InChIKeyNBBXMRAYHHMRHI-UHFFFAOYSA-N
MW306.67 g/mol
LogP2.86
Rot. Bonds3

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

5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione (PubChem CID 79336093) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is 5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione
PubChem CID79336093
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione
SMILESCN(CCC(F)(F)F)c1cc2c(cc1Cl)C(=O)C(=O)N2
InChIInChI=1S/C12H10ClF3N2O2/c1-18(3-2-12(14,15)16)9-5-8-6(4-7(9)13)10(19)11(20)17-8/h4-5H,2-3H2,1H3,(H,17,19,20)
InChIKeyNBBXMRAYHHMRHI-UHFFFAOYSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione (CID 79336093) is 5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione is CN(CCC(F)(F)F)c1cc2c(cc1Cl)C(=O)C(=O)N2.
What is the InChIKey of 5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione?
The InChIKey is NBBXMRAYHHMRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2/c1-18(3-2-12(14,15)16)9-5-8-6(4-7(9)13)10(19)11(20)17-8/h4-5H,2-3H2,1H3,(H,17,19,20).
What are the key properties of 5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione?
5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione has a molecular weight of 306.67 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[methyl(3,3,3-trifluoropropyl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 79336093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).