[(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate

C29H31BrN2O7S2 — CID 11125206

About [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate

[(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate (PubChem CID 11125206) has the molecular formula C29H31BrN2O7S2 and a molecular weight of 663.61 g/mol. Its IUPAC name is [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
• PubChem CID: 11125206
• Molecular Formula: C29H31BrN2O7S2
• Molecular Weight: 663.61 g/mol
• Exact Mass: 662.08
• IUPAC Name: [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)c2cn(S(=O)(=O)c3ccc(C)cc3)c3cc(Br)ccc23)cc1
• InChI: InChI=1S/C29H31BrN2O7S2/c1-19-6-11-22(12-7-19)40(34,35)32-17-25(24-15-10-21(30)16-27(24)32)26(31-28(33)39-29(3,4)5)18-38-41(36,37)23-13-8-20(2)9-14-23/h6-17,26H,18H2,1-5H3,(H,31,33)/t26-/m0/s1
• InChIKey: DPODISOQUIWSGY-SANMLTNESA-N
• XLogP: 6.23
• TPSA: 120.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.61
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate (CID 11125206) is [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)c2cn(S(=O)(=O)c3ccc(C)cc3)c3cc(Br)ccc23)cc1.

What is the InChIKey of [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?

The InChIKey is DPODISOQUIWSGY-SANMLTNESA-N. The full InChI is InChI=1S/C29H31BrN2O7S2/c1-19-6-11-22(12-7-19)40(34,35)32-17-25(24-15-10-21(30)16-27(24)32)26(31-28(33)39-29(3,4)5)18-38-41(36,37)23-13-8-20(2)9-14-23/h6-17,26H,18H2,1-5H3,(H,31,33)/t26-/m0/s1.

What are the key properties of [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?

[(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate has a molecular weight of 663.61 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11125206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).