[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate

C33H34F2N2O7S — CID 59129166

About [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate

[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 59129166) has the molecular formula C33H34F2N2O7S and a molecular weight of 640.71 g/mol. Its IUPAC name is [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
• PubChem CID: 59129166
• Molecular Formula: C33H34F2N2O7S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.21
• IUPAC Name: [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC(O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1
• InChI: InChI=1S/C33H34F2N2O7S/c1-20-5-9-25(10-6-20)45(40,41)42-19-24(38)18-37-26-11-8-23(15-21(26)16-29(37)31(2,3)4)36-30(39)32(13-14-32)22-7-12-27-28(17-22)44-33(34,35)43-27/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39)
• InChIKey: ZFZIFWGLGMEAKE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
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 [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

The IUPAC name of [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 59129166) is [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

The canonical SMILES for [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.

What is the InChIKey of [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

The InChIKey is ZFZIFWGLGMEAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O7S/c1-20-5-9-25(10-6-20)45(40,41)42-19-24(38)18-37-26-11-8-23(15-21(26)16-29(37)31(2,3)4)36-30(39)32(13-14-32)22-7-12-27-28(17-22)44-33(34,35)43-27/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39).

What are the key properties of [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 640.71 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59129166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).