ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate

C25H24FN3O2 — CID 143686748

About ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate

ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 143686748) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
• PubChem CID: 143686748
• Molecular Formula: C25H24FN3O2
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.19
• IUPAC Name: ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1CCc1ccccc1
• InChI: InChI=1S/C25H24FN3O2/c1-3-31-25(30)24-23(28-21-10-9-17(2)15-20(21)26)19-16-27-13-11-22(19)29(24)14-12-18-7-5-4-6-8-18/h4-11,13,15-16,28H,3,12,14H2,1-2H3
• InChIKey: UKKJOCPFUJAFNW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate?

The IUPAC name of ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate (CID 143686748) is ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate?

The canonical SMILES for ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1CCc1ccccc1.

What is the InChIKey of ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate?

The InChIKey is UKKJOCPFUJAFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-3-31-25(30)24-23(28-21-10-9-17(2)15-20(21)26)19-16-27-13-11-22(19)29(24)14-12-18-7-5-4-6-8-18/h4-11,13,15-16,28H,3,12,14H2,1-2H3.

What are the key properties of ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate?

ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 143686748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).