3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

C27H27F2N5O3 — CID 177149306

About 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177149306) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177149306
• Molecular Formula: C27H27F2N5O3
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCn1c2c(c3cc(-c4nc5c(C)c(-c6noc(=O)[nH]6)ccc5n4CCOC)ccc31)CC(F)(F)CC2
• InChI: InChI=1S/C27H27F2N5O3/c1-4-33-20-7-5-16(13-18(20)19-14-27(28,29)10-9-21(19)33)25-30-23-15(2)17(24-31-26(35)37-32-24)6-8-22(23)34(25)11-12-36-3/h5-8,13H,4,9-12,14H2,1-3H3,(H,31,32,35)
• InChIKey: DCNWRVQXVGBUSO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 90.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 177149306) is 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is CCn1c2c(c3cc(-c4nc5c(C)c(-c6noc(=O)[nH]6)ccc5n4CCOC)ccc31)CC(F)(F)CC2.

What is the InChIKey of 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is DCNWRVQXVGBUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-4-33-20-7-5-16(13-18(20)19-14-27(28,29)10-9-21(19)33)25-30-23-15(2)17(24-31-26(35)37-32-24)6-8-22(23)34(25)11-12-36-3/h5-8,13H,4,9-12,14H2,1-3H3,(H,31,32,35).

What are the key properties of 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 507.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177149306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).