5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione

C13H9F2N3O2 — CID 61356486

IUPAC5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCn2ccnc2)c2c(F)cc(F)cc21
InChIInChI=1S/C13H9F2N3O2/c14-8-5-9-11(10(15)6-8)18(13(20)12(9)19)4-3-17-2-1-16-7-17/h1-2,5-7H,3-4H2
InChIKeyBDCPIAKSKOIUHU-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.39
Rot. Bonds3

About 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione

5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione (PubChem CID 61356486) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione.

Molecular Properties

Compound Name5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione
PubChem CID61356486
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCn2ccnc2)c2c(F)cc(F)cc21
InChIInChI=1S/C13H9F2N3O2/c14-8-5-9-11(10(15)6-8)18(13(20)12(9)19)4-3-17-2-1-16-7-17/h1-2,5-7H,3-4H2
InChIKeyBDCPIAKSKOIUHU-UHFFFAOYSA-N
XLogP1.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione?
The IUPAC name of 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione (CID 61356486) is 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione.
What is the SMILES notation for 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione?
The canonical SMILES for 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione is O=C1C(=O)N(CCn2ccnc2)c2c(F)cc(F)cc21.
What is the InChIKey of 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione?
The InChIKey is BDCPIAKSKOIUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c14-8-5-9-11(10(15)6-8)18(13(20)12(9)19)4-3-17-2-1-16-7-17/h1-2,5-7H,3-4H2.
What are the key properties of 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione?
5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione has a molecular weight of 277.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-1-(2-imidazol-1-ylethyl)indole-2,3-dione is sourced from PubChem (CID 61356486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).