(3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one

C13H14ClN3O — CID 135689178

IUPAC(3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=N\N1CCCCC1
InChIInChI=1S/C13H14ClN3O/c14-9-4-5-11-10(8-9)12(13(18)15-11)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H,15,16,18)
InChIKeyDUXWOSJPHSUAGR-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.48
Rot. Bonds1

About (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one

(3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one (PubChem CID 135689178) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one
PubChem CID135689178
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name(3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=N\N1CCCCC1
InChIInChI=1S/C13H14ClN3O/c14-9-4-5-11-10(8-9)12(13(18)15-11)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H,15,16,18)
InChIKeyDUXWOSJPHSUAGR-UHFFFAOYSA-N
XLogP2.48
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one (CID 135689178) is (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2/C1=N\N1CCCCC1.
What is the InChIKey of (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one?
The InChIKey is DUXWOSJPHSUAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-9-4-5-11-10(8-9)12(13(18)15-11)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H,15,16,18).
What are the key properties of (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one?
(3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one has a molecular weight of 263.73 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one is sourced from PubChem (CID 135689178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).