1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione

C13H12F2N2O2 — CID 80758317

IUPAC1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(CCNC2CC2)c2cc(F)c(F)cc21
InChIInChI=1S/C13H12F2N2O2/c14-9-5-8-11(6-10(9)15)17(13(19)12(8)18)4-3-16-7-1-2-7/h5-7,16H,1-4H2
InChIKeyJQLSKANWSOCPTK-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.25
Rot. Bonds4

About 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione

1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione (PubChem CID 80758317) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione
PubChem CID80758317
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(CCNC2CC2)c2cc(F)c(F)cc21
InChIInChI=1S/C13H12F2N2O2/c14-9-5-8-11(6-10(9)15)17(13(19)12(8)18)4-3-16-7-1-2-7/h5-7,16H,1-4H2
InChIKeyJQLSKANWSOCPTK-UHFFFAOYSA-N
XLogP1.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.25
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 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione?
The IUPAC name of 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione (CID 80758317) is 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione?
The canonical SMILES for 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione is O=C1C(=O)N(CCNC2CC2)c2cc(F)c(F)cc21.
What is the InChIKey of 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione?
The InChIKey is JQLSKANWSOCPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c14-9-5-8-11(6-10(9)15)17(13(19)12(8)18)4-3-16-7-1-2-7/h5-7,16H,1-4H2.
What are the key properties of 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione?
1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione has a molecular weight of 266.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylamino)ethyl]-5,6-difluoroindole-2,3-dione is sourced from PubChem (CID 80758317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).