tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C28H34IN3O7S — CID 90030758

About tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 90030758) has the molecular formula C28H34IN3O7S and a molecular weight of 683.57 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 90030758
• Molecular Formula: C28H34IN3O7S
• Molecular Weight: 683.57 g/mol
• Exact Mass: 683.12
• IUPAC Name: tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COc1ccc(-c2cnc3c(c2)c(I)c(C2CC2)n3C(=O)OC(C)(C)C)cc1NS(=O)(=O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34IN3O7S/c1-27(2,3)38-22(33)15-40(35,36)31-20-13-17(10-11-21(20)37-7)18-12-19-23(29)24(16-8-9-16)32(25(19)30-14-18)26(34)39-28(4,5)6/h10-14,16,31H,8-9,15H2,1-7H3
• InChIKey: RBEQQYOXOJHDHE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.57
LogP ≤ 5	6.06
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 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 90030758) is tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is COc1ccc(-c2cnc3c(c2)c(I)c(C2CC2)n3C(=O)OC(C)(C)C)cc1NS(=O)(=O)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is RBEQQYOXOJHDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34IN3O7S/c1-27(2,3)38-22(33)15-40(35,36)31-20-13-17(10-11-21(20)37-7)18-12-19-23(29)24(16-8-9-16)32(25(19)30-14-18)26(34)39-28(4,5)6/h10-14,16,31H,8-9,15H2,1-7H3.

What are the key properties of tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 683.57 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 90030758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).