2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole

C22H17FN4 — CID 123866371

IUPAC2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole
SMILESCCc1nc2c(ccc3cc(-c4ccc(-c5cnc[nH]5)c(F)c4)ccc32)[nH]1
InChIInChI=1S/C22H17FN4/c1-2-21-26-19-8-5-15-9-13(3-6-16(15)22(19)27-21)14-4-7-17(18(23)10-14)20-11-24-12-25-20/h3-12H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyKATDVHWTOYVFSI-UHFFFAOYSA-N
MW356.40 g/mol
LogP5.47
Rot. Bonds3

About 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole

2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole (PubChem CID 123866371) has the molecular formula C22H17FN4 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole
PubChem CID123866371
Molecular FormulaC22H17FN4
Molecular Weight356.40 g/mol
Exact Mass356.14
IUPAC Name2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole
SMILESCCc1nc2c(ccc3cc(-c4ccc(-c5cnc[nH]5)c(F)c4)ccc32)[nH]1
InChIInChI=1S/C22H17FN4/c1-2-21-26-19-8-5-15-9-13(3-6-16(15)22(19)27-21)14-4-7-17(18(23)10-14)20-11-24-12-25-20/h3-12H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyKATDVHWTOYVFSI-UHFFFAOYSA-N
XLogP5.47
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.40
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole?
The IUPAC name of 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole (CID 123866371) is 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole is CCc1nc2c(ccc3cc(-c4ccc(-c5cnc[nH]5)c(F)c4)ccc32)[nH]1.
What is the InChIKey of 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole?
The InChIKey is KATDVHWTOYVFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4/c1-2-21-26-19-8-5-15-9-13(3-6-16(15)22(19)27-21)14-4-7-17(18(23)10-14)20-11-24-12-25-20/h3-12H,2H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole?
2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole has a molecular weight of 356.40 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[3-fluoro-4-(1H-imidazol-5-yl)phenyl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 123866371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).