tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C26H32BrFN2O4 — CID 143931952

About tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 143931952) has the molecular formula C26H32BrFN2O4 and a molecular weight of 535.45 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
• PubChem CID: 143931952
• Molecular Formula: C26H32BrFN2O4
• Molecular Weight: 535.45 g/mol
• Exact Mass: 534.15
• IUPAC Name: tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
• SMILES: CC(C)OCC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c2c1N(C(=O)OC(C)(C)C)CC2(C)C
• InChI: InChI=1S/C26H32BrFN2O4/c1-15(2)33-13-19(31)21-22-20(26(6,7)14-30(22)24(32)34-25(3,4)5)18(23(27)29-21)12-16-8-10-17(28)11-9-16/h8-11,15H,12-14H2,1-7H3
• InChIKey: AVEKJAUMGJKWQP-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 143931952) is tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)OCC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c2c1N(C(=O)OC(C)(C)C)CC2(C)C.

What is the InChIKey of tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The InChIKey is AVEKJAUMGJKWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrFN2O4/c1-15(2)33-13-19(31)21-22-20(26(6,7)14-30(22)24(32)34-25(3,4)5)18(23(27)29-21)12-16-8-10-17(28)11-9-16/h8-11,15H,12-14H2,1-7H3.

What are the key properties of tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?

tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 535.45 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-4-[(4-fluorophenyl)methyl]-3,3-dimethyl-7-(2-propan-2-yloxyacetyl)-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 143931952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).