5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione

C15H18BrFN2O2 — CID 61388303

IUPAC5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione
SMILESCC(C)(C)NCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C15H18BrFN2O2/c1-15(2,3)18-5-4-6-19-12-8-11(17)10(16)7-9(12)13(20)14(19)21/h7-8,18H,4-6H2,1-3H3
InChIKeyYIQODQBJESXIFK-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.90
Rot. Bonds4

About 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione

5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione (PubChem CID 61388303) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione
PubChem CID61388303
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione
SMILESCC(C)(C)NCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C15H18BrFN2O2/c1-15(2,3)18-5-4-6-19-12-8-11(17)10(16)7-9(12)13(20)14(19)21/h7-8,18H,4-6H2,1-3H3
InChIKeyYIQODQBJESXIFK-UHFFFAOYSA-N
XLogP2.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.90
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 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione?
The IUPAC name of 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione (CID 61388303) is 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione?
The canonical SMILES for 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione is CC(C)(C)NCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione?
The InChIKey is YIQODQBJESXIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-15(2,3)18-5-4-6-19-12-8-11(17)10(16)7-9(12)13(20)14(19)21/h7-8,18H,4-6H2,1-3H3.
What are the key properties of 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione?
5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione has a molecular weight of 357.22 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-(tert-butylamino)propyl]-6-fluoroindole-2,3-dione is sourced from PubChem (CID 61388303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).