4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole

C22H17FN2O2 — CID 155521781

IUPAC4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole
SMILESO=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cccc(F)c12
InChIInChI=1S/C22H17FN2O2/c23-18-12-7-13-19-21(18)20(22(24-19)16-10-5-2-6-11-16)17(14-25(26)27)15-8-3-1-4-9-15/h1-13,17,24H,14H2
InChIKeyDHBLMEZBOILHCY-UHFFFAOYSA-N
MW360.39 g/mol
LogP5.38
Rot. Bonds5

About 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole

4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole (PubChem CID 155521781) has the molecular formula C22H17FN2O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole.

Molecular Properties

Compound Name4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole
PubChem CID155521781
Molecular FormulaC22H17FN2O2
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC Name4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole
SMILESO=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cccc(F)c12
InChIInChI=1S/C22H17FN2O2/c23-18-12-7-13-19-21(18)20(22(24-19)16-10-5-2-6-11-16)17(14-25(26)27)15-8-3-1-4-9-15/h1-13,17,24H,14H2
InChIKeyDHBLMEZBOILHCY-UHFFFAOYSA-N
XLogP5.38
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole?
The IUPAC name of 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole (CID 155521781) is 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole.
What is the SMILES notation for 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole?
The canonical SMILES for 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole is O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole?
The InChIKey is DHBLMEZBOILHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2/c23-18-12-7-13-19-21(18)20(22(24-19)16-10-5-2-6-11-16)17(14-25(26)27)15-8-3-1-4-9-15/h1-13,17,24H,14H2.
What are the key properties of 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole?
4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole has a molecular weight of 360.39 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole is sourced from PubChem (CID 155521781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).