1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid

C24H25ClF3N2O6+ — CID 123670119

About 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid

1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid (PubChem CID 123670119) has the molecular formula C24H25ClF3N2O6+ and a molecular weight of 529.92 g/mol. Its IUPAC name is 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid
• PubChem CID: 123670119
• Molecular Formula: C24H25ClF3N2O6+
• Molecular Weight: 529.92 g/mol
• Exact Mass: 529.13
• IUPAC Name: 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(CCOc2ccc(OC(F)(F)F)cc2)c2ccnc(Cl)c2[N+]1(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C24H24ClF3N2O6/c1-5-34-21(31)19-17(11-13-35-14-6-8-15(9-7-14)36-24(26,27)28)16-10-12-29-20(25)18(16)30(19,22(32)33)23(2,3)4/h6-10,12H,5,11,13H2,1-4H3/p+1
• InChIKey: ICNUKQVIJKHUGX-UHFFFAOYSA-O
• XLogP: 6.17
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.92
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid?

The IUPAC name of 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid (CID 123670119) is 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid.

What is the SMILES notation for 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid?

The canonical SMILES for 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid is CCOC(=O)C1=C(CCOc2ccc(OC(F)(F)F)cc2)c2ccnc(Cl)c2[N+]1(C(=O)O)C(C)(C)C.

What is the InChIKey of 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid?

The InChIKey is ICNUKQVIJKHUGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClF3N2O6/c1-5-34-21(31)19-17(11-13-35-14-6-8-15(9-7-14)36-24(26,27)28)16-10-12-29-20(25)18(16)30(19,22(32)33)23(2,3)4/h6-10,12H,5,11,13H2,1-4H3/p+1.

What are the key properties of 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid?

1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid has a molecular weight of 529.92 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid is sourced from PubChem (CID 123670119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).