5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole

C18H13FN4O2 — CID 110453833

IUPAC5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole
SMILESO=[N+]([O-])c1cccc(C(c2c[nH]c3ccc(F)cc23)n2ccnc2)c1
InChIInChI=1S/C18H13FN4O2/c19-13-4-5-17-15(9-13)16(10-21-17)18(22-7-6-20-11-22)12-2-1-3-14(8-12)23(24)25/h1-11,18,21H
InChIKeyBFQDDAHMUADUMN-UHFFFAOYSA-N
MW336.33 g/mol
LogP4.05
Rot. Bonds4

About 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole

5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole (PubChem CID 110453833) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole.

Molecular Properties

Compound Name5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole
PubChem CID110453833
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole
SMILESO=[N+]([O-])c1cccc(C(c2c[nH]c3ccc(F)cc23)n2ccnc2)c1
InChIInChI=1S/C18H13FN4O2/c19-13-4-5-17-15(9-13)16(10-21-17)18(22-7-6-20-11-22)12-2-1-3-14(8-12)23(24)25/h1-11,18,21H
InChIKeyBFQDDAHMUADUMN-UHFFFAOYSA-N
XLogP4.05
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole
CID 110453659
3-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]benzene-1,2-diol
CID 110453827
5-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]-2-methoxyphenol
CID 110453834
5-fluoro-3-[2-nitro-1-(2-nitrophenyl)ethyl]-1H-indole
CID 46901323
3-[imidazol-1-yl-(1-methylpyrazol-4-yl)methyl]-1H-indole
CID 110453762
6-fluoro-N-[1-(3-nitrophenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 146132552
5-fluoro-3-(3-methylbutan-2-yl)-1H-indole
CID 106985153
3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 59506791
3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide
CID 42808765
6-fluoro-3-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indole
CID 53391939
3-(4-fluorophenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 91635094
1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole
CID 91469636

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole?
The IUPAC name of 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole (CID 110453833) is 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole.
What is the SMILES notation for 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole?
The canonical SMILES for 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole is O=[N+]([O-])c1cccc(C(c2c[nH]c3ccc(F)cc23)n2ccnc2)c1.
What is the InChIKey of 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole?
The InChIKey is BFQDDAHMUADUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c19-13-4-5-17-15(9-13)16(10-21-17)18(22-7-6-20-11-22)12-2-1-3-14(8-12)23(24)25/h1-11,18,21H.
What are the key properties of 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole?
5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole has a molecular weight of 336.33 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole is sourced from PubChem (CID 110453833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).