1-(5-chloropentyl)-6-fluoroindole-2,3-dione

C13H13ClFNO2 — CID 43348338

IUPAC1-(5-chloropentyl)-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CCCCCCl)c2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2/c14-6-2-1-3-7-16-11-8-9(15)4-5-10(11)12(17)13(16)18/h4-5,8H,1-3,6-7H2
InChIKeyXJHVHFQMPCDFRV-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.76
Rot. Bonds5

About 1-(5-chloropentyl)-6-fluoroindole-2,3-dione

1-(5-chloropentyl)-6-fluoroindole-2,3-dione (PubChem CID 43348338) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 1-(5-chloropentyl)-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-(5-chloropentyl)-6-fluoroindole-2,3-dione
PubChem CID43348338
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name1-(5-chloropentyl)-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CCCCCCl)c2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2/c14-6-2-1-3-7-16-11-8-9(15)4-5-10(11)12(17)13(16)18/h4-5,8H,1-3,6-7H2
InChIKeyXJHVHFQMPCDFRV-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentyl)-6-fluoroindole-2,3-dione?
The IUPAC name of 1-(5-chloropentyl)-6-fluoroindole-2,3-dione (CID 43348338) is 1-(5-chloropentyl)-6-fluoroindole-2,3-dione.
What is the SMILES notation for 1-(5-chloropentyl)-6-fluoroindole-2,3-dione?
The canonical SMILES for 1-(5-chloropentyl)-6-fluoroindole-2,3-dione is O=C1C(=O)N(CCCCCCl)c2cc(F)ccc21.
What is the InChIKey of 1-(5-chloropentyl)-6-fluoroindole-2,3-dione?
The InChIKey is XJHVHFQMPCDFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c14-6-2-1-3-7-16-11-8-9(15)4-5-10(11)12(17)13(16)18/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-(5-chloropentyl)-6-fluoroindole-2,3-dione?
1-(5-chloropentyl)-6-fluoroindole-2,3-dione has a molecular weight of 269.70 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentyl)-6-fluoroindole-2,3-dione is sourced from PubChem (CID 43348338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).