5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one

C13H14BrF3N2O2 — CID 79343931

IUPAC5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
SMILESCCCN(CC(F)(F)F)c1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C13H14BrF3N2O2/c1-2-3-19(6-13(15,16)17)10-5-9-7(4-8(10)14)11(20)12(21)18-9/h4-5,11,20H,2-3,6H2,1H3,(H,18,21)
InChIKeyZNLIYXUMLNBYGW-UHFFFAOYSA-N
MW367.17 g/mol
LogP3.21
Rot. Bonds4

About 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one

5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one (PubChem CID 79343931) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
PubChem CID79343931
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC Name5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
SMILESCCCN(CC(F)(F)F)c1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C13H14BrF3N2O2/c1-2-3-19(6-13(15,16)17)10-5-9-7(4-8(10)14)11(20)12(21)18-9/h4-5,11,20H,2-3,6H2,1H3,(H,18,21)
InChIKeyZNLIYXUMLNBYGW-UHFFFAOYSA-N
XLogP3.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one (CID 79343931) is 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one is CCCN(CC(F)(F)F)c1cc2c(cc1Br)C(O)C(=O)N2.
What is the InChIKey of 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one?
The InChIKey is ZNLIYXUMLNBYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c1-2-3-19(6-13(15,16)17)10-5-9-7(4-8(10)14)11(20)12(21)18-9/h4-5,11,20H,2-3,6H2,1H3,(H,18,21).
What are the key properties of 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one?
5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one has a molecular weight of 367.17 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 79343931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).