tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine

C41H42Cl4I2N8O4Sn — CID 159081309

About tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine

tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159081309) has the molecular formula C41H42Cl4I2N8O4Sn and a molecular weight of 1225.17 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159081309
• Molecular Formula: C41H42Cl4I2N8O4Sn
• Molecular Weight: 1225.17 g/mol
• Exact Mass: 1223.92
• IUPAC Name: tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)n1cc(I)c2cc(Cl)cnc21.CC(C)(C)OC(=O)n1cc([Sn](C)(C)C)c2cc(Cl)cnc21.Clc1cnc2[nH]cc(I)c2c1.Clc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C12H12ClIN2O2.C12H12ClN2O2.C7H4ClIN2.C7H5ClN2.3CH3.Sn/c1-12(2,3)18-11(17)16-6-9(14)8-4-7(13)5-15-10(8)16;1-12(2,3)17-11(16)15-5-4-8-6-9(13)7-14-10(8)15;8-4-1-5-6(9)3-11-7(5)10-2-4;8-6-3-5-1-2-9-7(5)10-4-6;;;;/h4-6H,1-3H3;5-7H,1-3H3;1-3H,(H,10,11);1-4H,(H,9,10);3*1H3
• InChIKey: KAWVSCKLHKMFOB-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 145.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.17
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine (CID 159081309) is tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)n1cc(I)c2cc(Cl)cnc21.CC(C)(C)OC(=O)n1cc([Sn](C)(C)C)c2cc(Cl)cnc21.Clc1cnc2[nH]cc(I)c2c1.Clc1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is KAWVSCKLHKMFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2O2.C12H12ClN2O2.C7H4ClIN2.C7H5ClN2.3CH3.Sn/c1-12(2,3)18-11(17)16-6-9(14)8-4-7(13)5-15-10(8)16;1-12(2,3)17-11(16)15-5-4-8-6-9(13)7-14-10(8)15;8-4-1-5-6(9)3-11-7(5)10-2-4;8-6-3-5-1-2-9-7(5)10-4-6;;;;/h4-6H,1-3H3;5-7H,1-3H3;1-3H,(H,10,11);1-4H,(H,9,10);3*1H3;.

What are the key properties of tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine?

tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1225.17 g/mol, XLogP of 13.13, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159081309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).