ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate

C22H18FIN4O2 — CID 59596516

About ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate

ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 59596516) has the molecular formula C22H18FIN4O2 and a molecular weight of 516.31 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
• PubChem CID: 59596516
• Molecular Formula: C22H18FIN4O2
• Molecular Weight: 516.31 g/mol
• Exact Mass: 516.05
• IUPAC Name: ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1c(Nc2ccc(I)cc2F)c2cnccc2n1Cc1ccncc1
• InChI: InChI=1S/C22H18FIN4O2/c1-2-30-22(29)21-20(27-18-4-3-15(24)11-17(18)23)16-12-26-10-7-19(16)28(21)13-14-5-8-25-9-6-14/h3-12,27H,2,13H2,1H3
• InChIKey: FZSHPIJSSYZGPI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.31
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate (CID 59596516) is ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate.

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

The canonical SMILES for ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1c(Nc2ccc(I)cc2F)c2cnccc2n1Cc1ccncc1.

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

The InChIKey is FZSHPIJSSYZGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FIN4O2/c1-2-30-22(29)21-20(27-18-4-3-15(24)11-17(18)23)16-12-26-10-7-19(16)28(21)13-14-5-8-25-9-6-14/h3-12,27H,2,13H2,1H3.

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

ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 516.31 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 59596516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).