7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole

C23H24F3N5O2 — CID 141237890

About 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole

7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole (PubChem CID 141237890) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole.

Molecular Properties

• Compound Name: 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole
• PubChem CID: 141237890
• Molecular Formula: C23H24F3N5O2
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.19
• IUPAC Name: 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole
• SMILES: CCCc1cc(OCCCOc2ccc(C(F)(F)F)cc2)cc2ccn(Cc3nn[nH]n3)c12
• InChI: InChI=1S/C23H24F3N5O2/c1-2-4-16-13-20(14-17-9-10-31(22(16)17)15-21-27-29-30-28-21)33-12-3-11-32-19-7-5-18(6-8-19)23(24,25)26/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,27,28,29,30)
• InChIKey: FHMRWCMTVTUNKT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole?

The IUPAC name of 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole (CID 141237890) is 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole.

What is the SMILES notation for 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole?

The canonical SMILES for 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole is CCCc1cc(OCCCOc2ccc(C(F)(F)F)cc2)cc2ccn(Cc3nn[nH]n3)c12.

What is the InChIKey of 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole?

The InChIKey is FHMRWCMTVTUNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-2-4-16-13-20(14-17-9-10-31(22(16)17)15-21-27-29-30-28-21)33-12-3-11-32-19-7-5-18(6-8-19)23(24,25)26/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,27,28,29,30).

What are the key properties of 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole?

7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole has a molecular weight of 459.47 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-propyl-1-(2H-tetrazol-5-ylmethyl)-5-[3-[4-(trifluoromethyl)phenoxy]propoxy]indole is sourced from PubChem (CID 141237890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).