5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione

C13H9ClFN3O2 — CID 79336013

IUPAC5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione
SMILESCn1ccnc1CN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H9ClFN3O2/c1-17-3-2-16-11(17)6-18-10-5-9(15)8(14)4-7(10)12(19)13(18)20/h2-5H,6H2,1H3
InChIKeyLRXQWAIMKKYRIL-UHFFFAOYSA-N
MW293.69 g/mol
LogP1.94
Rot. Bonds2

About 5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione

5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione (PubChem CID 79336013) has the molecular formula C13H9ClFN3O2 and a molecular weight of 293.69 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione
PubChem CID79336013
Molecular FormulaC13H9ClFN3O2
Molecular Weight293.69 g/mol
Exact Mass293.04
IUPAC Name5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione
SMILESCn1ccnc1CN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H9ClFN3O2/c1-17-3-2-16-11(17)6-18-10-5-9(15)8(14)4-7(10)12(19)13(18)20/h2-5H,6H2,1H3
InChIKeyLRXQWAIMKKYRIL-UHFFFAOYSA-N
XLogP1.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.69
LogP ≤ 51.94
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-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione?
The IUPAC name of 5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione (CID 79336013) is 5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione is Cn1ccnc1CN1C(=O)C(=O)c2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione?
The InChIKey is LRXQWAIMKKYRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O2/c1-17-3-2-16-11(17)6-18-10-5-9(15)8(14)4-7(10)12(19)13(18)20/h2-5H,6H2,1H3.
What are the key properties of 5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione?
5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione has a molecular weight of 293.69 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 79336013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).