5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole

C25H24FN5O — CID 62705468

About 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole

5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 62705468) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
• PubChem CID: 62705468
• Molecular Formula: C25H24FN5O
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.20
• IUPAC Name: 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
• SMILES: Cc1noc(-c2ccc3c(c2)c2c(n3CCCc3nc4ccc(F)cc4[nH]3)CCCC2)n1
• InChI: InChI=1S/C25H24FN5O/c1-15-27-25(32-30-15)16-8-11-23-19(13-16)18-5-2-3-6-22(18)31(23)12-4-7-24-28-20-10-9-17(26)14-21(20)29-24/h8-11,13-14H,2-7,12H2,1H3,(H,28,29)
• InChIKey: JMLCWQHQLCPWBU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

The IUPAC name of 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole (CID 62705468) is 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

The canonical SMILES for 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2ccc3c(c2)c2c(n3CCCc3nc4ccc(F)cc4[nH]3)CCCC2)n1.

What is the InChIKey of 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

The InChIKey is JMLCWQHQLCPWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-15-27-25(32-30-15)16-8-11-23-19(13-16)18-5-2-3-6-22(18)31(23)12-4-7-24-28-20-10-9-17(26)14-21(20)29-24/h8-11,13-14H,2-7,12H2,1H3,(H,28,29).

What are the key properties of 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole?

5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 429.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 62705468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).