tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate

C36H37IN4O7S — CID 140564986

About tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate

tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate (PubChem CID 140564986) has the molecular formula C36H37IN4O7S and a molecular weight of 796.68 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate
• PubChem CID: 140564986
• Molecular Formula: C36H37IN4O7S
• Molecular Weight: 796.68 g/mol
• Exact Mass: 796.14
• IUPAC Name: tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate
• SMILES: CCOc1ncccc1C1(Nc2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(I)cc21
• InChI: InChI=1S/C36H37IN4O7S/c1-6-47-32-29(8-7-19-38-32)36(39-26-12-9-23(10-13-26)24-21-40(22-24)34(43)48-35(2,3)4)30-20-25(37)11-18-31(30)41(33(36)42)49(44,45)28-16-14-27(46-5)15-17-28/h7-20,24,39H,6,21-22H2,1-5H3
• InChIKey: RHSKNNJSTDPERS-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate (CID 140564986) is tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate is CCOc1ncccc1C1(Nc2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(I)cc21.

What is the InChIKey of tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate?

The InChIKey is RHSKNNJSTDPERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37IN4O7S/c1-6-47-32-29(8-7-19-38-32)36(39-26-12-9-23(10-13-26)24-21-40(22-24)34(43)48-35(2,3)4)30-20-25(37)11-18-31(30)41(33(36)42)49(44,45)28-16-14-27(46-5)15-17-28/h7-20,24,39H,6,21-22H2,1-5H3.

What are the key properties of tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate?

tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate has a molecular weight of 796.68 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[3-(2-ethoxy-3-pyridinyl)-5-iodo-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]amino]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 140564986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).