tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C34H30Cl4FN5O2 — CID 123395908

About tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123395908) has the molecular formula C34H30Cl4FN5O2 and a molecular weight of 701.46 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 123395908
• Molecular Formula: C34H30Cl4FN5O2
• Molecular Weight: 701.46 g/mol
• Exact Mass: 699.11
• IUPAC Name: tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)n1cc(CCl)c2cc(Cl)cnc21.Fc1nc(CCc2ccc(Cl)cc2)ccc1Cc1c[nH]c2ncc(Cl)cc12
• InChI: InChI=1S/C21H16Cl2FN3.C13H14Cl2N2O2/c22-16-5-1-13(2-6-16)3-7-18-8-4-14(20(24)27-18)9-15-11-25-21-19(15)10-17(23)12-26-21;1-13(2,3)19-12(18)17-7-8(5-14)10-4-9(15)6-16-11(10)17/h1-2,4-6,8,10-12H,3,7,9H2,(H,25,26);4,6-7H,5H2,1-3H3
• InChIKey: MSDMYEKWZTYSQB-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.46
LogP ≤ 5	9.99
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': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 123395908) is tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)n1cc(CCl)c2cc(Cl)cnc21.Fc1nc(CCc2ccc(Cl)cc2)ccc1Cc1c[nH]c2ncc(Cl)cc12.

What is the InChIKey of tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is MSDMYEKWZTYSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3.C13H14Cl2N2O2/c22-16-5-1-13(2-6-16)3-7-18-8-4-14(20(24)27-18)9-15-11-25-21-19(15)10-17(23)12-26-21;1-13(2,3)19-12(18)17-7-8(5-14)10-4-9(15)6-16-11(10)17/h1-2,4-6,8,10-12H,3,7,9H2,(H,25,26);4,6-7H,5H2,1-3H3.

What are the key properties of tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 701.46 g/mol, XLogP of 9.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123395908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).