1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione

C13H15FN2O2 — CID 61387569

IUPAC1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione
SMILESCCNCCCN1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C13H15FN2O2/c1-2-15-6-3-7-16-11-8-9(14)4-5-10(11)12(17)13(16)18/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyACQIBZZBIWFUHX-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.35
Rot. Bonds5

About 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione

1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione (PubChem CID 61387569) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione
PubChem CID61387569
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione
SMILESCCNCCCN1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C13H15FN2O2/c1-2-15-6-3-7-16-11-8-9(14)4-5-10(11)12(17)13(16)18/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyACQIBZZBIWFUHX-UHFFFAOYSA-N
XLogP1.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione?
The IUPAC name of 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione (CID 61387569) is 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione?
The canonical SMILES for 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione is CCNCCCN1C(=O)C(=O)c2ccc(F)cc21.
What is the InChIKey of 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione?
The InChIKey is ACQIBZZBIWFUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-2-15-6-3-7-16-11-8-9(14)4-5-10(11)12(17)13(16)18/h4-5,8,15H,2-3,6-7H2,1H3.
What are the key properties of 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione?
1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione has a molecular weight of 250.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)propyl]-6-fluoroindole-2,3-dione is sourced from PubChem (CID 61387569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).