5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one

C13H15ClF3N3O — CID 79342971

IUPAC5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
SMILESCCNC1C(=O)Nc2cc(N(C)CC(F)(F)F)c(Cl)cc21
InChIInChI=1S/C13H15ClF3N3O/c1-3-18-11-7-4-8(14)10(5-9(7)19-12(11)21)20(2)6-13(15,16)17/h4-5,11,18H,3,6H2,1-2H3,(H,19,21)
InChIKeyMTCBPPYUWSSZDP-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.94
Rot. Bonds4

About 5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one

5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one (PubChem CID 79342971) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
PubChem CID79342971
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
SMILESCCNC1C(=O)Nc2cc(N(C)CC(F)(F)F)c(Cl)cc21
InChIInChI=1S/C13H15ClF3N3O/c1-3-18-11-7-4-8(14)10(5-9(7)19-12(11)21)20(2)6-13(15,16)17/h4-5,11,18H,3,6H2,1-2H3,(H,19,21)
InChIKeyMTCBPPYUWSSZDP-UHFFFAOYSA-N
XLogP2.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.94
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-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one (CID 79342971) is 5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one is CCNC1C(=O)Nc2cc(N(C)CC(F)(F)F)c(Cl)cc21.
What is the InChIKey of 5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one?
The InChIKey is MTCBPPYUWSSZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-3-18-11-7-4-8(14)10(5-9(7)19-12(11)21)20(2)6-13(15,16)17/h4-5,11,18H,3,6H2,1-2H3,(H,19,21).
What are the key properties of 5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one?
5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one has a molecular weight of 321.73 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(ethylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 79342971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).