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

C13H12BrF3N2O2 — CID 79343930

IUPAC5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(N(CC(F)(F)F)C3CC3)c(Br)cc2C1O
InChIInChI=1S/C13H12BrF3N2O2/c14-8-3-7-9(18-12(21)11(7)20)4-10(8)19(6-1-2-6)5-13(15,16)17/h3-4,6,11,20H,1-2,5H2,(H,18,21)
InChIKeyVXELOERMQFOWLK-UHFFFAOYSA-N
MW365.15 g/mol
LogP2.97
Rot. Bonds3

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

5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one (PubChem CID 79343930) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is 5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one
PubChem CID79343930
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(N(CC(F)(F)F)C3CC3)c(Br)cc2C1O
InChIInChI=1S/C13H12BrF3N2O2/c14-8-3-7-9(18-12(21)11(7)20)4-10(8)19(6-1-2-6)5-13(15,16)17/h3-4,6,11,20H,1-2,5H2,(H,18,21)
InChIKeyVXELOERMQFOWLK-UHFFFAOYSA-N
XLogP2.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 52.97
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-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one (CID 79343930) is 5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one is O=C1Nc2cc(N(CC(F)(F)F)C3CC3)c(Br)cc2C1O.
What is the InChIKey of 5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one?
The InChIKey is VXELOERMQFOWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c14-8-3-7-9(18-12(21)11(7)20)4-10(8)19(6-1-2-6)5-13(15,16)17/h3-4,6,11,20H,1-2,5H2,(H,18,21).
What are the key properties of 5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one?
5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one has a molecular weight of 365.15 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 79343930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).