1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione

C14H11F2N3O2 — CID 83206571

IUPAC1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione
SMILESCCn1cncc1CN1C(=O)C(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C14H11F2N3O2/c1-2-18-7-17-5-8(18)6-19-12-10(16)4-3-9(15)11(12)13(20)14(19)21/h3-5,7H,2,6H2,1H3
InChIKeyWVLOWPKVQWBGCN-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.91
Rot. Bonds3

About 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione

1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione (PubChem CID 83206571) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione
PubChem CID83206571
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC Name1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione
SMILESCCn1cncc1CN1C(=O)C(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C14H11F2N3O2/c1-2-18-7-17-5-8(18)6-19-12-10(16)4-3-9(15)11(12)13(20)14(19)21/h3-5,7H,2,6H2,1H3
InChIKeyWVLOWPKVQWBGCN-UHFFFAOYSA-N
XLogP1.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.91
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 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione?
The IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione (CID 83206571) is 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione?
The canonical SMILES for 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione is CCn1cncc1CN1C(=O)C(=O)c2c(F)ccc(F)c21.
What is the InChIKey of 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione?
The InChIKey is WVLOWPKVQWBGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c1-2-18-7-17-5-8(18)6-19-12-10(16)4-3-9(15)11(12)13(20)14(19)21/h3-5,7H,2,6H2,1H3.
What are the key properties of 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione?
1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione has a molecular weight of 291.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylimidazol-4-yl)methyl]-4,7-difluoroindole-2,3-dione is sourced from PubChem (CID 83206571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).