1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione

C13H12ClNO2 — CID 13074288

IUPAC1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione
SMILESC/C(Cl)=C\CN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C13H12ClNO2/c1-8-4-3-5-10-11(8)15(7-6-9(2)14)13(17)12(10)16/h3-6H,7H2,1-2H3/b9-6+
InChIKeyXQESLXNBTDZDPT-RMKNXTFCSA-N
MW249.70 g/mol
LogP2.67
Rot. Bonds2

About 1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione

1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione (PubChem CID 13074288) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione
PubChem CID13074288
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione
SMILESC/C(Cl)=C\CN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C13H12ClNO2/c1-8-4-3-5-10-11(8)15(7-6-9(2)14)13(17)12(10)16/h3-6H,7H2,1-2H3/b9-6+
InChIKeyXQESLXNBTDZDPT-RMKNXTFCSA-N
XLogP2.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione?
The IUPAC name of 1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione (CID 13074288) is 1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione?
The canonical SMILES for 1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione is C/C(Cl)=C\CN1C(=O)C(=O)c2cccc(C)c21.
What is the InChIKey of 1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione?
The InChIKey is XQESLXNBTDZDPT-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8-4-3-5-10-11(8)15(7-6-9(2)14)13(17)12(10)16/h3-6H,7H2,1-2H3/b9-6+.
What are the key properties of 1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione?
1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione has a molecular weight of 249.70 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chlorobut-2-enyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 13074288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).