tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate

C29H30IN5O6S — CID 90031353

About tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate (PubChem CID 90031353) has the molecular formula C29H30IN5O6S and a molecular weight of 703.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate
• PubChem CID: 90031353
• Molecular Formula: C29H30IN5O6S
• Molecular Weight: 703.56 g/mol
• Exact Mass: 703.10
• IUPAC Name: tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(I)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c([N+](=O)[O-])c4)cnc32)cc1
• InChI: InChI=1S/C29H30IN5O6S/c1-19-5-8-22(9-6-19)42(39,40)34-18-24(30)23-15-21(17-31-27(23)34)20-7-10-25(26(16-20)35(37)38)32-11-13-33(14-12-32)28(36)41-29(2,3)4/h5-10,15-18H,11-14H2,1-4H3
• InChIKey: QFJVGUZBFAQIKU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 127.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate (CID 90031353) is tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(I)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c([N+](=O)[O-])c4)cnc32)cc1.

What is the InChIKey of tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate?

The InChIKey is QFJVGUZBFAQIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30IN5O6S/c1-19-5-8-22(9-6-19)42(39,40)34-18-24(30)23-15-21(17-31-27(23)34)20-7-10-25(26(16-20)35(37)38)32-11-13-33(14-12-32)28(36)41-29(2,3)4/h5-10,15-18H,11-14H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 703.56 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90031353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).