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

C13H10ClF3N2O2 — CID 79342746

IUPAC5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
SMILESO=C1Nc2cc(N(CC(F)(F)F)C3CC3)c(Cl)cc2C1=O
InChIInChI=1S/C13H10ClF3N2O2/c14-8-3-7-9(18-12(21)11(7)20)4-10(8)19(6-1-2-6)5-13(15,16)17/h3-4,6H,1-2,5H2,(H,18,20,21)
InChIKeyJGOMALXYYACRQF-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.01
Rot. Bonds3

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

5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione (PubChem CID 79342746) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
PubChem CID79342746
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
SMILESO=C1Nc2cc(N(CC(F)(F)F)C3CC3)c(Cl)cc2C1=O
InChIInChI=1S/C13H10ClF3N2O2/c14-8-3-7-9(18-12(21)11(7)20)4-10(8)19(6-1-2-6)5-13(15,16)17/h3-4,6H,1-2,5H2,(H,18,20,21)
InChIKeyJGOMALXYYACRQF-UHFFFAOYSA-N
XLogP3.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.01
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-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione (CID 79342746) is 5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione is O=C1Nc2cc(N(CC(F)(F)F)C3CC3)c(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione?
The InChIKey is JGOMALXYYACRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c14-8-3-7-9(18-12(21)11(7)20)4-10(8)19(6-1-2-6)5-13(15,16)17/h3-4,6H,1-2,5H2,(H,18,20,21).
What are the key properties of 5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione?
5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione has a molecular weight of 318.68 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 79342746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).