2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole

C22H17FN2O2 — CID 176645080

IUPAC2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole
SMILESCC1(C)C(/C=C/c2ccc(F)c([N+](=O)[O-])c2)=Nc2ccc3ccccc3c21
InChIInChI=1S/C22H17FN2O2/c1-22(2)20(12-8-14-7-10-17(23)19(13-14)25(26)27)24-18-11-9-15-5-3-4-6-16(15)21(18)22/h3-13H,1-2H3/b12-8+
InChIKeyCLIKFYMREWDAJT-XYOKQWHBSA-N
MW360.39 g/mol
LogP5.96
Rot. Bonds3

About 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole

2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole (PubChem CID 176645080) has the molecular formula C22H17FN2O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole.

Molecular Properties

Compound Name2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole
PubChem CID176645080
Molecular FormulaC22H17FN2O2
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC Name2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole
SMILESCC1(C)C(/C=C/c2ccc(F)c([N+](=O)[O-])c2)=Nc2ccc3ccccc3c21
InChIInChI=1S/C22H17FN2O2/c1-22(2)20(12-8-14-7-10-17(23)19(13-14)25(26)27)24-18-11-9-15-5-3-4-6-16(15)21(18)22/h3-13H,1-2H3/b12-8+
InChIKeyCLIKFYMREWDAJT-XYOKQWHBSA-N
XLogP5.96
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole?
The IUPAC name of 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole (CID 176645080) is 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole.
What is the SMILES notation for 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole?
The canonical SMILES for 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole is CC1(C)C(/C=C/c2ccc(F)c([N+](=O)[O-])c2)=Nc2ccc3ccccc3c21.
What is the InChIKey of 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole?
The InChIKey is CLIKFYMREWDAJT-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H17FN2O2/c1-22(2)20(12-8-14-7-10-17(23)19(13-14)25(26)27)24-18-11-9-15-5-3-4-6-16(15)21(18)22/h3-13H,1-2H3/b12-8+.
What are the key properties of 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole?
2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole has a molecular weight of 360.39 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1,1-dimethylbenzo[e]indole is sourced from PubChem (CID 176645080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).